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# A new type of neutral-ionic interface in mixed stack organic charge transfer crystals: Temperature induced ionicity change in ClMePD-DMeDCNQI

## I Introduction

Pressure or temperature induced neutral to ionic phase transitions (PINIT and TINIT, respectively) in mixed stack organic charge transfer (CT) complexes were experimentally discovered about twenty years ago. The discovery, which followed earlier theoretical predictions,  triggered intense experimental and theoretical investigations. However, the experiments were slowed down by the difficulties connected with high pressure studies, since for a long time tetrathiafulvalene-chloranil (TTF-CA) was the only complex undergoing TINIT. On the other hand, theoretical interest declined after a satisfactory and rather complete interpretatation of the then available experimental data was reached.

Renewed interest on NIT has been recently prompted by the discovery that the transition can also be photoinduced, thus shifting both the experimental and theoretical focus to the dynamical aspects of the phase transition and of its precursor regimes. Furthermore, it has been pointed out that since at the NIT the ionicity jump is accompanied by a dimerization of the mixed stack, the transition is at least potentially of ferroelectric type. This connection puts NIT into a new and interesting perspective.

As mentioned above, very few compounds exhibitTINIT in addition to (room temperature) PINIT, thus allowing more detailed experimental studies. Apart from TTF-CA and its variants, like dimethyltetrathiafulvalene–chloranil  or tetraselenofulvalene–chloranil, only two other CT complexes have been reported to undergo TINIT, namely tetramethylbenzidine–TCNQ,  and more recently 2-chloro-5-methyl-p-phenylenediamine –2,5-dimethyl-dicyanoquinonediimine, ClMePD-DMeDCNQI.

Aim of the present paper is to obtain a more detailed characterization of the TINIT in ClMePD-DMeDCNQI, through micro-Raman and polarized single crystals infrared (IR) studies. As shown below, in ClMePD-DMeDCNQI the crossing of the neutral-ionic borderline is different from the other known cases. First of all, there is no appreciable jump of ionicity at the phase transition. Furthermore, the onset of stack dimerization appears well before the neutral-ionic crossing.

## II Experimental

ClMePD-DMeDCNQI crystals have been prepared by mixing saturated solutions in dichlorometane followed by slow evaporation of the solvent. The IR spectra have been obtained with a FT-IR spectrometer equipped with a microscope (Bruker IFS66 with A590 microscope). The MCT detector employed in this arrangement limit the low frequency side of the IR spectra to 600 cm-1. The Raman spectra were recorded with a Renishaw System 1000 Microscope with excitation from an Ar ion laser ($`\lambda `$ = 514.5 nm). For both low (down to 80 K) and high temperature measurements we have employed a Linkam HFS91 cold stage.

## III Results

### A Spectral Predictions

ClMePD-DMeDCNQI crystallizes in the triclinic system, space group P1, with a=7.463Å, b=7.504Å, c=7.191Å, $`\alpha `$=91.23, $`\beta `$=112.19, $`\gamma `$=96.91, and Z=1.  The crystal structure is characterized by the presence of mixed stack columns along the $`b`$ axis, where the electron-donor (D) ClMePD and the electron acceptor (A) DMeDCNQI alternate along the stack. The details of the crystal structure are not available, but it appears that at room temperature the stack is regular, that is, each molecule has equal distance (CT integral) with its two nearest neighbors along the chain. Moreover, the stack structure presents disorder in the relative orientation of the two molecules: the 2- and 5- substitutional sites of ClMePD are considered to be occupied by chlorine and methyl group with equal probability along the stack.

Vibrational spectroscopy is an important tool to study the ground state structural properties of CT compounds and of NIT in particular, since the normal modes of vibration are probes of the local electronic environment. Vibrational frequencies can respond to molecular charge variations, therefore detecting the change of ionicity ($`\rho `$) implied in the NIT. Generally, $`\rho `$ is estimated by assuming a linear frequency dependence upon the molecular charge, $`\omega (\rho )=\omega _0\rho \mathrm{\Delta }`$, where $`\omega _0`$ is the frequency of the neutral molecule, and $`\mathrm{\Delta }`$ the ionization frequency shift. A shift of at least 25 cm-1 can give reasonably accurate $`\rho `$ values. Vibrational spectroscopy has been also the first investigative tool able to show that the NIT is associated with a distortion (dimerization) of the mixed stack. The possibility of discriminating between regular and dimerized stacks through vibrational spectroscopy is due to the effect of the interaction between CT electron and the molecular vibrations (e-mv coupling). We summarize here the simple symmetry arguments which are the basis for this discrimination.

If the frontier molecular orbitals are non-degenerate, the only molecular vibrations which can couple to the electronic excitations are the ones belonging to the totallysymmetric (ts) representation of the molecular symmetry group. Therefore, for a regular mixed stack made up of centrosymmetric molecules, no vibronic effects due to e-mv coupling can be observed in the IR spectra, since the molecules lie on inversion centers along the stack and the ts vibrations are forbidden. On the other hand, ts modes are Raman active, so that perturbation effects due to the e-mv interaction are observed in Raman, with a frequency shift of ts bands towards lower wavenumbers. In dimerized mixed stack systems the inversion center is lost, and the ts modes coupled to CT are both Raman and IR active. In IR, they borrow intensity from the nearby CT electronic transition, and are therefore polarized along the stack, with an intensity proportional to the extent of stack dimerization.

In the case of ClMePD-DMeDCNQI the situation is more complicated, and we deal separately with the A and D vibrations. If one disregards as reasonable approximation the slight deviation from planarity of the ring with its substituents in DMeDCNQI, and considers the methyl groups as point masses, then the centrosymmetric $`C_{2h}`$ group can be used to classify the normal modes. The distribution of the vibrational modes is as follows:

$`\mathrm{\Gamma }_{\mathrm{DMeDCNQI}}=15a_g+6b_g+7a_u+14b_u`$

In the isolated molecule, the ungerade modes are IR active, the $`b_u`$ being polarized in the molecular plane, and the $`a_u`$ out-of-plane, whereas the gerade modes are Raman active. To the above modes, we have to add the 18 vibrations of the methyl group, which can be both IR and Raman active, and polarized both in the molecular plane and normal to it. Since at this level of approximation DMeDCNQI is centrosymmetric, the above considerations about the effect of e-mv coupling apply. We note, however, that the room temperature ClMePD-DMeDCNQI space group is non-centrosymmetric (actually, it has no symmetry elements), so that in the crystals DMeDCNQI molecules do not reside on inversion center, and there is no actual symmetry restriction on the IR activity of the modes.

Adopting the same criteria as in in the case of DMeDCNQI, we assume $`C_s`$ molecular symmetry for ClMePD, so that the distribution of the vibrational modes is:

$`\mathrm{\Gamma }_{\mathrm{ClMePD}}=29a^{}+13a^{\prime \prime }`$

and all modes are Raman and IR active. Totallysymmetric $`a^{}`$ vibrational modes are polarized in the molecular plane (perpendicular to the stack direction), and their frequency is affected by e-mv coupling both in regular and dimerized mixed stack. On the other hand strong vibronically activated $`a^{}`$ IR absorptions polarized along the stack are expected only when the stack is dimerized. Again, the 9 vibrations due to the methyl group can be both Raman and IR active, with unpredictable polarization.

In view of the above, the ClMePD-DMeDCNQI degree of ionicity $`\rho `$ can only be estimated on the basis of the DMeDCNQI $`b_u`$ modes, since all the other in-plane modes are perturbed by e-mv coupling, and the out-of-plane ones generally do not display a linear frequency shift with ionization. The onset of dimerization is marked by the appearance of IR bands polarized along the stack, at the same frequency of the Raman counterpart. The analysis of the spectral region 1350-1500 cm-1 is made difficult due to presence of the many methyl group bending vibrations, whose intensity may also change with temperature due to rearrangements in the methyl groups orientation.

### B Room Temperature Vibrational Spectra

The room temperature Raman and polarized IR absorption spectra of ClMePD-DMeDCNQI are shown in Fig. 1. For the sake of clarity, the polarized IR spectra in Fig. 1 refer to two different crystals, the one relevant to the polarization perpendicular to the stack ($``$, bottom panel) being obtained on a thicker crystal. The corresponding parallel ($``$) spectrum in fact saturates completely in the 1200-1400 cm-1. The IR frequencies, relative intensities and polarizations reported in Table 1 obviously refer to the thinner crystal. The micro-Raman data do not give polarization information. Since we shall not be concerned with the CH and NH stretching modes, data above 2300 cm-1 are not reported. The interpretation of the spectra takes advantage of the available assignments of neutral and fully ionized DMeDCNQI molecules. For ClMePD a detailed vibrational assignment is not available, and the interpretation is based on the comparison with the frequencies of neutral ClMePD and with the normal mode analysis of p-phenylenediamine. The resulting assignment of ClMePD-DMeDCNQI spectra is reported in the rightmost column of Table 1.

Since the Raman exciting line is in pre-resonance with an intramolecular electronic excitation of DMeDCNQI, we expect (and find) that the Raman bands are for the most part due to DMeDCNQI $`a_g`$ modes. We remark again that the frequencies of these modes are perturbed (lowered) by e-mv interaction, so that they cannot be used to estimate $`\rho `$.

In the IR spectrum polarized parallel to the stack direction (Fig. 1, middle panel) we notice a couple of strong bands below 900 cm-1, attributable to out-of-plane modes of DMeDCNQI and ClMePD. In the spectral region 1200-1600 cm-1 one sees the clustering of many bands, also due to the presence of the methyl group vibrations. Despite the difficulty in interpreting this complex spectral region, one can notice several peaks (the main ones are marked by an asterisk in Fig. 1) whose frequency coincides with the Raman ts bands. As we shall see below, the intensity of these peaks increases by lowering temperature. Therefore these bands are due to the activation in IR of the ts modes coupled to the CT electrons, indicating that at room temperature the stack is already dimerized to some extent. Also the IR band at 2167 cm-1 has a frequency coincident with that of the Raman spectrum, and migth be interpreted as an activated mode. However, its strong intensity casts some doubt on this intepretation. On the other hand, this spectral region appears rather complex also in the spectra of neutral DMeDCNQI and of its salts. In our case, in addition, the structure is disordered, and the C$``$N group is close either to the ClMePD Cl or methyl group, making plausible the presence of multiplets where a single band would be expected.

The degree of ionicity $`\rho `$ can be evaluated from the DMeDCNQI $`b_u`$ bands appearing in the perpendicular IR spectrum. Three modes, namely the $`b_u\nu _{45},\nu _{46}`$ and $`\nu _{47}`$, exhibit a ionization frequency shift larger than 25 cm-1, and can in principle yield a good $`\rho `$ estimate. Actually, the the $`b_u\nu _{45}`$ (C$``$N stretching) has to be excluded from the list, since, apart from the above mentioned difficulties

in the interpretation of the corresponding spectral region, its frequency is very sensitive to environment effects, and for instance changes appreciably just by changing the counterion in the DMeDCNQI alkaline salts. According to Lunardi and Pecile , the $`b_u\nu _{47}`$ mode should be preferred to the $`\nu _{46}`$ since it is not subject to Duschinsky effects and its frequency has a nice linear dependence on $`\rho `$. On the other hand, as already pointed out by Ref. , in the present case we have the interference of a very strong $`a^{}`$ band of ClMePD at 1504 cm-1 (see Fig. 1, bottom panel), so that it is difficult to assess the frequency of the overlapping $`b_u\nu _{47}`$. We exclude the assignment to the band at 1522 cm-1, since this band is rather weak, whereas the $`b_u\nu _{47}`$ has generally remarkable intensity. The $`b_u\nu _{46}`$ mode, on the other hand, occurs in a spectral region free from other vibrational modes, and has a reasonably good linear dependence on $`\rho `$ We therefore use this mode as a primary reference for the $`\rho `$ estimate, and check for compatibility with the spectral region where the $`\nu _{47}`$ should occur. On this basis we conclude that at room temperature the degree of ionicity of ClMePD-DMeDCNQI is between 0.35 and 0.44 (see below for a more detailed discussion). We do not discuss in detail the interpretation of the remaining parts of the IR perpendicular spectrum, whose assignment is reported in the rightmost column of Table 1.

### C Temperature Evolution of the Spectra

We first discuss the change in ionicity with temperature, and for this purpose we report in Fig. 2 the perpendicular IR spectrum at different temperatures in the spectral region 1250-1700 cm-1. We immediately notice that the nearly isolated band at 1570 cm-1, due to DMeDCNQI $`b_u`$ $`\nu _{46}`$ mode, shows a remarkable frequency shift towards lower wavenumbers, opposite to the usual thermal hardening presented by the other vibrational bands. If we use this frequency to estimate $`\rho `$, as made in Ref.  and discussed in the previous Section, the red shift indicates a change in ionicity from $``$ 0.34 at 298 K to $``$ 0.57 at 80 K. We have also increased the temperature up to 400 K (sample sublimation starts already above 320 K), and $`\rho `$ 0.30 at this temperature. Since the spectral region of the $`b_u\nu _{46}`$ mode is free from overlapping with other modes, the temperature evolution of the corresponding frequency allows us to follow the change in $`\rho `$, as reported in the top panel of Fig. 3. The Figure clearly shows that $`\rho `$ changes smoothly with temperature. We have not observed hysteresis. Furthermore, the simultaneous presence of neutral and ionic domains can be excluded, since we always observe a single band throughout all the temperature range.

We now look for the other $`\rho `$ diagnostic mode, DMeDCNQI $`b_u\nu _{47}`$, whose presence is obscured by the strong band due to ClMePD $`a^{}\nu _{10}`$ mode, located at 1508 cm-1 in the neutral molecule. At room temperature one sees

a doublet in this spectral region, at 1504 and 1511 cm-1, that we tentatively assign to the ClMePD $`a^{}\nu _{10}`$ and DMeDCNQI $`b_u\nu _{47}`$, respectively. By lowering temperature, the doublet coalesces in a single broad band, from which a structure grows on the low frequency side. We consider a small hardening of the 1504 cm-1 band to 1506 cm-1 at 80 K, and assign the low frequency band (1496 cm-1 at 80 K) to DMeDCNQI $`b_u\nu _{47}`$ mode. Using these wavenumbers for the $`b_u\nu _{47}`$, we obtain $`\rho `$ 0.44 at 298 K and $``$ 0.69 at 80 K, compared to $`\rho `$ 0.34 and $``$ 0.57 as estimated above from the $`b_u\nu _{46}`$ mode. Although the absolute ionicity differ by about 0.1, the ionicity change from 298 to 80 K is very similar, $``$ 0.25. If we take the average between the two values, we obtain $`\rho `$ = 0.39 at 298 K and $`\rho `$ = 0.63 at 80 K. Therefore, the $`\rho `$ scale of Fig. 3 might be off by as much as 0.05 towards higher values.

A last observation on the perpendicular spectra of Fig. 2 is the considerable hardening of the band at 1351 cm-1, assigned to the DMeDCNQI $`a^{}\nu _{12}`$, which below 170 K melts into the nearby intense doublet, with an estimated frequency shift of 15-20 cm-1. The hardening is probably associated with the ionicity variation, in this case towards higher frequencies, but in any case we do not use this mode to estimate the ionicity since, as discussed in Section 3.1, the ClMePD $`a^{}`$ are perturbed by e-mv interaction.

Upon dimerization of the stack, the e-mv coupling yields the intensity enhancement of the D and A ts modes in the IR spectra polarized parallel to the stack axis. In Fig. 4 we report the temperature evolution of the parallel IR absorption spectra in the 800-1200 and 1380-1800 cm-1 (the absorbance of the frequency region in between saturates completely by lowering temperature). The e-mv induced (vibronic) bands due to ts modes are immediately recognized since they gain IR intensity by lowering the temperature. They also have their counterpart at the same frequency in the Raman spectra (see Table 1). The detailed evolution of the intensity enhancement of the vibronic bands is better followed through the DMeDCNQI $`a_g\nu _{13}`$ mode (1006 cm-1 at room temperature), since its intensity is easily compared with that of the nearby band at 873 cm-1 assigned to an ungerade out of plane ($`a^{\prime \prime }`$) IR active vibration of ClMePD, which does not show any spectral variation with temperature. In Fig. 3, bottom panel, we have reported the intensity (normalized to the 80 K value) of this mode, together with that of the bands at 1417 and 1587 cm-1, assigned to the DMeDCNQI $`a_g\nu _7`$ and $`\nu _5`$ modes, respectively. From the bottom panel of Fig. 3 we again notice that at room temperature the e-mv bands are already developed. This residual residual IR intensity (about 10% of the low temperature value) of the ts modes puts in evidence that there is some degree

of stack distortion at 298K, that is, the structural phase transition has already started. We have also verified that the residual IR intensity decreases further by increasing the temperature up to $``$320 K, but we could not go further since sample sublimation prevents the collection of reliable relative intensity data.

From Fig. 4 we also observe the onset of two weaker bands in the low temperature parallel IR spectra. The first feature, which is still present in the room temperature spectrum as a weak band at 1138 cm-1, can be assigned to the weakly coupled $`a_g\nu _{11}`$ ts mode, since exhibits a frequency coincident Raman counterpart. The second spectral feature appears in the low temperature spectrum as a doublet around 1535 cm-1, in a region where no fundamental modes are expected. Therefore, overtones and combinations are likely involved in the doublet observed in this region.

The C$``$N stretching region deserves a separate discussion. In Fig. 5 we present the temperature evolution of the Raman spectra in the corresponding frequency range. We have already remarked that at room temperature Raman and IR spectra present more bands than expected. As shown in Fig. 5, the room temperature Raman spectra shows two bands. By lowering temperature, the high frequency band at 2168 cm-1 decreases in intensity, but remains present also at 80 K, hardening to 2175 cm-1, whereas the low frequency band grows. Moreover, we observe the onset of a third band at still lower frequency. We also find a counterpart of the above three low temperature Raman bands in the parallel IR spectrum, indicating that they correspond to e-mv coupled modes. At present, we are unable to interpret this spectral region, where, as mentioned above, disorder effects may be important.

We finally remark that several other minor features and intensity changes appearing below about 200 K both in IR and Raman spectra are not interpreted. They might be due to some molecular rearrangments following the ionicity change, but at the moment this remains a speculative hypothesis.

## IV Discussion

As we have seen in the previous Section, the ClMePD-DMeDCNQI vibrational spectra are rather complex, and their assignment is not obvious. The parallel use of Raman and polarized IR spectra as function of temperature helps us to reach a satisfactory spectral interpretation. Our data essentially confirm the previuosly given analysis of ClMePD-DMeDCNQI TINIT,  but the detailed study presented here offers a more extensive picture and puts in evidence new and interesting features of the N-I interface in this compound.

As it is immediately evident from the top panel of Fig. 3, the ClMePD-DMeDCNQI ionicity changes continuously with lowering $`T`$. The ionicity change from high to low temperature turns out to be about 0.3, of the same order of magnitude as in TTF-CA.  In TTF-CA, on the other hand, the temperature evolution of $`\rho `$ is different: by lowering $`T`$ at ambient pressure, $`\rho `$ increases continuously from about 0.22 to about 0.30, and at $`T_c`$ = 82 K there is a first order transition to $`\rho `$ 0.64. The first order nature of the phase transition is confirmed by several evidences, among which we cite the small hysteresis, and the sometimes observed simultaneous presence of N and I domains in proximity of the phase transition. The latter fact is evidenced by the presence of IR and Raman bands due to both neutral and ionic species. On the opposite, in ClMePD-DMeDCNQI the passage from neutral to ionic side is smooth, and we do not find spectral signatures of different domains.

We remark that all the so far known TINIT’s exhibit a discountinuos $`\rho `$ jump at $`T_c`$, albeit in some cases the jump is rather small. Another feature common to all ambient pressure TINIT’s is sudden dimerization of the stack at $`T_c`$. Also in this respect the behavior of ClMePD-DMeDCNQI is remarkably different. As shown in Fig. 1 and discussed in the previous Section, the ClMePD-DMeDCNQI stack is already dimerized to some extent at room temperature. The intensity of the e-mv induced IR bands, which is related to stack distortion, has the same S-shape as the $`\rho `$ variation (see Fig. 3). The point of maximum slope occurs in both cases around 220 K. Given the already mentioned uncertainty in the absolute $`\rho `$ value, we cannot say whether or not the crossing from N to I side also occurs around 220 K. On the other hand, $`\rho `$ can be considered an order parameter only in the case of first order, discontinuous phase transitions. Furthermore, if $`\rho `$ changes continuously, the N-I borderline is ill-defined: From a theoretical point of view, the borderline is at $`\rho `$=0.5 in the limit of an isolated DA pair, and at $`\rho `$ = 0.64 for a regular stack. In any case, it is clear that for ClMePD-DMeDCNQI the dimerization phase transition is already started when the compound is still well into the N phase.

The commonly reported picture of TINIT is as follows. The crystal contraction induced by lowering $`T`$ increases the crystal’s Madelung energy, up to the point of inducing a first order NI phase transition. On the ionic side, the system is considered to be intrinsically unstable towards dimerization due to spin-Peierls mechanism, so that the NI transition is accompanied by stack dimerization. Although the above picture explains the salient features of the so far known TINIT’s, it represents a simplified view, since it considers only the small CT integral ($`t`$) limit, and disregards the role of electron-lattice phonon e-lph coupling. Certainly, the ClMePD-DMeDCNQI phase transition cannot be explained in the above terms. Zero-temperature phase diagrams based on valence bond exact diagonalization methods, corroborated by experimental observations on several mixed stack CT complexes, provide a more complete and detailed picture, and allow us to rationalize the ClMePD-DMeDCNQI phase transition.

First of all, the dimerization transition is attributable to the spin-Peierls mechanism only in the case of fully ionic ($`\rho `$ 1) CT complexes like TTF-BA,  namely in the large $`\delta /t`$ limit ($`\delta `$ is the difference between D and A site energies). By decreasing the ionicity, the

charge modulation acquires importance, and the dimerization is better classified as an ordinary Peierls transition. The top panel of Fig. 6 shows the calculated energy gain upon dimerization. The gain is maximum for intermediate ionicity, corresponding to a pure Peierls mechanism, and progressively decreases as $`\rho `$ 1, corresponding to pure spin-Peierls. We can then understand why the temperature of the dimerization transition increases with decreasing $`\rho `$ from 1 to intermediate values: it is 220 K for TMPD-TCNQ ($`\rho `$ 0.9), and TMPD-CA ($`\rho `$ 0.6) is already dimerized at room temperature. Finally, if the e-lph coupling is strong enough, the dimerization transition may occur also on the neutral side, as in the case of DBTTF-TCNQ under pressure. Whereas the dimerization transition is induced by e-lph coupling, the $`\rho `$ variation is driven by the Madelung energy, and is affected by the interplay of $`\delta `$, the electron- molecular vibration e-mv coupling, and the CT integral. Since the $`\rho `$ variation does not imply a symmetry change, we can assimilate the NI interface to the gas-liquid one, where we have a critical point beyond which there is no phase boundary.

We then propose the following scenario for the ClMePD-DMeDCNQI phase transition. As pointed out in Ref. , the CT integral in this compund is higher than in TTF-CA. Since the position of the critical point for the passage from a discontinuous to a continuous NI interface depends on the ratio of the Madelung potential to the CT integral, we might be beyond the critical point, so that the interface is continuous and $`\rho `$ is not a proper order parameter. In any case, at room temperature $`\rho `$ 0.35 (in TTF-CA $`\rho `$ 0.3 when the NIT occurs), and for such high $`\rho `$ the gain in energy upon dimerization  is such that the dimerization transition already starts around 320 K. The dimerization phase transition is very broad, about 200 K, and is in many aspects similar to that of TMPD-TCNQ.  TMPD-TCNQ, on the other hand, is already ionic, and the $`\rho `$ change during the dimerization transition, if any, is very small. For ClMePD-DMeDCNQI the dimerization transition starts on the neutral side, and in such a case we expect that the extent of dimerization increases with $`\rho `$. Fig. 6, bottom panel, shows the $`\rho `$ dependence of the asymmetry parameter, $`\varphi (t_it_{i+1})/(t_i+t_{i+1})`$, as obtained by VB calculation for a set of parameters relevant to systems exhibiting continuous ionicity change. It is seen that $`\varphi `$, which is clearly related to the extent of dimerization, increases as the ionicity increase, reaching the maximum for $`\rho `$ between 0.6 and 0.7. Thus the dimerization represents the order parameter of the phase transition, but it is driven by the degree of ionicity (assuming constant the strength of e-lph coupling).

The above picture is highly reminiscent of what may occur in Langmuir monolayers, where one has the coupling between a first-order phase transition (order parameter: the area per molecule) and a second order, orientational phase transition. An analysis in terms of Ginzburg-Landau theory of coupled phase transitions is beyond the aim of the present paper, but represents one of the most interesting developments in the study of ClMePD-DMeDCNQI phase transition. Further experiments, including high pressure measurements, are in progress to confirm and extend the present results.

###### Acknowledgements.

We acknowledge helpful discussions with A.Painelli. This work has been supported by the Italian National Research Council (CNR) within its “Progetto Finalizzato Materiali Speciali per tecnologie Avanzate II”, and the Ministry of University and of Scientific and Technological Research (MURST).


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# Photometric and kinematic studies of open star clusters

## 1 Introduction

We continue our series of studies of open star clusters and present results on three clusters of the southern hemisphere, NGC 4103, NGC 5281, and NGC 4755 ($`\kappa `$ Cru).

Our goals are to determine the basic parameters age, distance, and reddening of the clusters, and the luminosity functions (LFs) and initial mass functions (IMFs) of the target objects. For reviews of the IMF see, e.g., Scalo (scalo1 (1986, 1998)). Restricted to certain mass intervals, the IMF can be described by a power law in the form $`\text{d}\mathrm{log}N(m)m^\mathrm{\Gamma }\text{d}\mathrm{log}m`$. In this notation the “classical” value found by Salpeter (salpeter (1955)) for the Solar neighbourhood would be $`\mathrm{\Gamma }=1.35`$. According to Scalo (scalo2 (1998)), we can expect our values for $`\mathrm{\Gamma }`$ to be located within the interval $`[1.2;2.2]`$, a range which is valid for the intermediate mass range of $`1M_{}m10M_{}`$.

For open star clusters the number of field stars in the region of the cluster is normally of the same order of magnitude as the number of cluster members. Therefore it is essential to subtract the field stars before determining the IMF to obtain a reliable mass function. This subtraction is performed by a combination of membership determination with stellar proper motions and a statistical field star subtraction on the basis of the colour magnitude diagrams (CMDs).

NGC 4103 is located at $`\alpha _{2000}=12^\mathrm{h}6^\mathrm{m}43^\mathrm{s}`$, $`\delta _{2000}=61^{}15\mathrm{}`$. It is dominated by a handful of moderately bright stars with magnitudes around $`V1012\text{ mag}`$ and is not very richly populated. According to the Lyngå (lynga (1987)) catalogue, it has a diameter of $`5\mathrm{}`$ and an age of $`7.5`$ Myr. Besides some earlier publications on photographic photometry (Becker becker (1959), Wesselink wesselink (1969)), the cluster was recently studied with CCD photometry by Sagar & Cannon (sagar4103 (1997)). Proper motions were studied before by King (king4103 (1979)). With our work, we will be able to improve the previous results: We reach fainter limiting magnitudes than the previous photometric studies. For the astrometric part, we have a larger difference between first and second epoch plate material. In addition, we had the possibility to digitise and reduce entire photographic plates, which results in more precise and reproducible data. We therefore expect a higher precision of our results than in the earlier studies. Finally, the combination of photometry and astrometry will provide a better understanding of the stars which physically belong to the cluster. Our work is the first IMF study for NGC 4103.

NGC 5281 is located at $`\alpha _{2000}=13^\mathrm{h}46^\mathrm{m}37^\mathrm{s}`$, $`\delta _{2000}=62^{}54\mathrm{}`$. Four bright (up to $`V6.6\text{ mag}`$) stars almost located in one line on the sky are striking. No large population of faint stars is visible. One only finds sparse photometric data on this cluster, e.g. the photoelectric photometry of 18 stars by Moffat & Vogt (moffatvogt (1973)). It has not yet been the target of CCD photometry or a proper motion study.

NGC 4755 (also known as $`\kappa `$ Cru or Herschel’s Jewel Box) is located at $`\alpha _{2000}=12^\mathrm{h}53^\mathrm{m}49^\mathrm{s}`$, $`\delta _{2000}=60^{}23\mathrm{}`$. The cluster is mentioned with an angular diameter of $`10\mathrm{}`$ in Lyngå (lynga (1987)). It has been the subject of various studies before, including CCD photometry (Sagar & Cannon sagar4755 (1995)) and proper motion studies (King king4755 (1980)). However, the same reasons as for NGC 4103 hold for revisiting this object. The IMF of NGC 4755 has not yet been investigated. With approx. 10 stars with $`V<10\text{ mag}`$, NGC 4755 is an easy and prominent object in the southern hemisphere even for binoculars. The designation “Jewel Box” results from the bright stars with one of them being very red ($`BV2.2\text{ mag}`$) whereas the others show blue colours with $`BV0.3\text{ mag}`$.

In Sects. 2 and 3, we present the data and techniques used for our photometric and kinematic studies and describe the basic results of our work, followed by the analysis of the individual clusters, including the IMF determinations, in Sect. 4. Concluding remarks are given in Sect. 5.

## 2 Photometry

The CCD observations of NGC 4103 and NGC 5281 were made from April 25 to 30, 1994, with the 1.54 m Danish telescope at ESO, La Silla, equipped with DFOSC and the $`1\text{ K}\times 1\text{ K}`$ pixel CCD chip ESO # 28. The pixel size of the detector is $`24\text{ }\mu \text{m}`$. The resolution of this configuration is $`0\stackrel{}{.}375\text{ pix}^1`$ resulting in a field of view of $`6\stackrel{}{.}4\times 6\stackrel{}{.}4`$. The observations were done using Bessell $`B`$, $`V`$, and $`I`$ filters. The seeing during all observations was of the order of $`1\stackrel{}{.}0`$ to $`1\stackrel{}{.}2`$. The NGC 4755 data were taken with the same telescope only in $`B`$ and $`V`$ filters from February 5 to 8, 1996, with a LORAL $`2\text{ K}\times 2\text{ K}`$ chip with a pixel size of $`15\text{ }\mu \text{m}`$. Since the outer regions of the images showed only a very limited signal, the usable field of view is approx. $`1800\times 1800\text{ pix}`$ or $`9\mathrm{}\times 9\mathrm{}`$. The seeing of the observations differed from $`1\stackrel{}{.}3`$ to almost $`2\mathrm{}`$, a value which was reached in one night only.

To cover a sufficiently large area for the cluster and additional field star region, two (NGC 5281, NGC 4755) or three (NGC 4103) CCD fields were observed. These fields were observed in consecutive nights. At least one of the observations of each cluster could be proved to have taken place in photometric conditions. Tables 1 and 2 give an overview of the observations used for this work.

After standard image processing and addition of the images with equal exposure times, PSF photometry was performed with DAOPHOT II (Stetson daophot (1991)) running under IRAF. Before combining the results of the images of different exposure times we deselected objects with too high errors, sharpness, and $`\chi `$ values according to the DAOPHOT output. The data of one field per cluster were calibrated from instrumental to Johnson magnitudes using standard fields from Landolt (landolt (1992)) which were observed in addition to the objects. The other field(s) were calibrated with the help of the stars in the overlapping regions of the different fields.

After correction of the exposure time to $`1\text{ s}`$ we determined the parameters necessary for the calibration from the following equations:

$`v`$ $`=`$ $`V+z_V+k_VX_V+c_V(BV)`$ (1)
$`b`$ $`=`$ $`B+z_B+k_BX_B+c_B(BV)`$ (2)
$`i`$ $`=`$ $`I+z_I+k_IX_I+c_I(VI),`$ (3)
where $`X`$ stands for the airmass, capital letters for apparent and lower case letters for instrumental magnitudes. The values for the zero points $`z`$ and colour coefficients $`c`$ are listed in Table 3, the extinction coefficients $`k`$ were provided by the Geneva Observatory Photometric Group (see Burki et al. extinkt (1995)). In all nights the extinction was of the order of $`k_B=0.25`$, $`k_V=0.14`$, and $`k_I=0.06`$, respectively.

### 2.1 NGC 4103

Three fields around this cluster were observed: the first one – hereafter referred to as “field A” – centred slightly east of the cluster’s centre, the second and third ones – “fields B and C” – pointing $`5\mathrm{}`$ north and south of this position, respectively. Fields B and C were observed to provide a sufficiently large area which does not contain cluster stars, which is necessary for the statistical field star subtraction. Figure 1 shows a Digitized Sky Survey (DSS) image of the region of NGC 4103 with the location of the three fields marked.

Transformation of instrumental to apparent magnitudes was performed for field C, which was observed under photometric conditions.

Typical internal errors of stars in different magnitude ranges are given in Table 4. In addition, we compared our data with the results of two previous studies: A comparison with the data of Wesselink (wesselink (1969)) showed standard deviations of the order of $`0.03\text{ mag}`$ in all $`V`$, $`BV`$, and $`VI`$; the corresponding values for the brighter ($`V<16\text{ mag}`$) stars of the study of Sagar & Cannon (sagar4103 (1997)) are $`0.04\text{ mag}`$ in $`V`$, $`0.06\text{ mag}`$ in $`BV`$, and $`0.02\text{ mag}`$ in $`VI`$. The entire photometric data are listed in Table 4. Besides our own numbering system, we added the stellar numbers of Wesselink (wesselink (1969)) as a reference.

From all data of the three fields, we derived the $`(B,V)`$ and $`(V,I)`$ colour magnitude diagrams which we present in Fig. 2. The lack of bright red stars already shows at this point that NGC 4103 is a young star cluster. Around $`V1115`$ mag, an indication for a secondary main sequence is visible. From $`V=14\text{ mag}`$ downwards, another scattered feature approximately parallel to the main sequence, but $`1\text{ mag}`$ redder, is visible. These stars likely belong to the field population. As the CMDs are still contaminated with field stars, we postpone the analysis of the properties of the cluster to Sect. 4.1.

### 2.2 NGC 5281

With an angular diameter of $`7\mathrm{}`$ according to the Lyngå (lynga (1987)) catalogue, the object is slightly larger than the field of view of the telescope/detector configuration used for the photometric observations. Besides a pointing with the cluster in its centre (“field A”), we observed a region located $`6\mathrm{}`$ south of the cluster (“field B”), see Fig. 3.

The first night, when field A was observed, was excellent, but the second one was not photometric. The values for the parameters $`z`$ and $`c`$ from Eqs. (1) to (3) are listed in Table 3. The typical photometric errors (see Table 6) show an uncommon behaviour: Down to $`V13\text{ mag}`$, the errors rise up to a few hundredth of a magnitude to drop again in the magnitude range of $`V13`$ to $`18\text{ mag}`$. A possible explanation is that the brightest stars could only be measured on the shortest exposures on which the photometric errors increase for brighter stars than on the longer exposures. We could have applied a more stringent error selection, however we accepted these uncertainties to avoid incompleteness in the corresponding magnitude range. An external check of the results with the photoelectric sequence of Moffat & Vogt (moffatvogt (1973)) showed coincidence within $`\mathrm{\Delta }V=0.03\text{ mag}`$ and $`\mathrm{\Delta }(BV)=0.06\text{ mag}`$ for 15 stars. The brightest star in the field ($`V=6.61\text{ mag}`$, $`BV=0.18\text{ mag}`$ according to Moffat & Vogt (moffatvogt (1973)) could not be measured since it was overexposed even on the shortest images. We manually added this star in the CMDs presented in Fig. 4 and marked it with a triangle. As these diagrams are still contaminated with field stars, we will proceed with the analysis in Sect. 4.2. A list of the entire photometry is presented in Table 4 with the star numbers according to Moffat & Vogt (moffatvogt (1973)) included.

### 2.3 NGC 4755

The diameter of NGC 4755 is given as $`10\mathrm{}`$ (Lyngå lynga (1987)). Nevertheless, it was sufficient to observe two fields as we could prove with star counts. “Field A” has the cluster in its centre, and “field B” is located $`8\mathrm{}`$ east of this position, see Fig. 5.

After calibrating field A with Landolt (landolt (1992)) standard stars, we found that with a linear and rotational transformation of the $`(x,y)`$ coordinates the stars in the region overlapping with field B could not well be cross-identified: In case the tolerances were chosen too restrictively, identification only worked out in a small region of the entire overlap, whereas increasing the tolerances led to mis-identification of numerous stars. This phenomenon is most likely caused by distortion in the outer regions of the CCD field. Therefore we decided to adjust the magnitudes and coordinates of field B to field A only with the help of the brightest stars: With their low density the tolerances could be increased without the problem of wrong identification. For our further analyses we used the entire field A and the part of field B which does not overlap with field A to avoid stars to be taken into account twice or not at all.

The average internal photometric error is of the order of $`0.01\text{ mag}`$ for stars brighter than $`V17\text{ mag}`$ in both $`V`$ and $`BV`$ and increases below this point towards values of $`0.03\text{ mag}`$ in $`V`$ and $`0.08\text{ mag}`$ in $`BV`$, respectively. The photoelectric photometry of Dachs & Kaiser (dachs (1984)) agrees very well with our data: The $`V`$ magnitudes show a mean difference of $`0.03\text{ mag}`$, the $`BV`$ colour of the common objects of less than $`0.01\text{ mag}`$. This not only provides a good external control of the quality of our photometry, but their results of stars A, B, C, D, E, I–6, and III–5, which were overexposed on all our images, could replenish our photometry. To discriminate between these and our measurements these stars are marked with open triangles in the CMD in Fig. 6 (and as well in Fig. 12) which contains all stars for which both $`B`$ and $`V`$ magnitudes could be determined. With Table 6 we provide a list of the entire photometric data – excluding the Dachs & Kaiser (dachs (1984)) stars. Again, we added a reference system for stellar numbers – this time taken from Arp & van Sant (arp4755 (1958)). These numbers are encrypted in the following way: Numbers $`<100`$ stand for the stars A to Q, the first digit of the numbers $`>100`$ represents the quadrant. The two final digits are the running numbers in the notation of Arp & van Sant (arp4755 (1958)). This follows the nomenclature of the WEBDA database (Mermilliod webda (1999)).

Similar to NGC 4103, the CMD of NGC 4755 contains a number of stars in a structure parallel to the lower part of the main sequence. We will discuss these objects in Sect. 4.3.

## 3 Astrometry

We used the observations from the Carte du Ciel (CdC) project (Brosche brosche (1998)) as first epoch plates for the proper motion studies. The CdC was initiated in 1887 with the goals to provide a catalogue of the entire sky down to $`11^{\mathrm{th}}`$ magnitude (which later on became the “Astrographic Catalogue”) and a sky chart reaching as far as $`14^{\mathrm{th}}`$ magnitude. To achieve this goal, the sky was divided into declination zones which were assigned to different observatories worldwide. The observations were made with astrographs on photographic plates of a size of $`16\text{ cm}\times 16\text{ cm}`$ covering a field of view of approx. $`2^{}\times 2^{}`$. The CdC archives provide a – for certain regions of the sky – unique source for proper motion studies, since it is easy to achieve differences between first and second epoch material of 100 years and more.

The regions of our star clusters belong to the declination zone of Sydney Observatory. The fields of the Sydney zone are labelled according to the number of the central star in an internal numbering system. All three clusters are located somewhat near the edge of the fields. As a consequence, NGC 4755 can be found on two different fields. Details about the fields that cover the objects are summed up in Table 9. Different systems of running numbers, which can be distinguished by super- and subscripts added, were used for the individual plates. In contrast to other CdC zones, most of the Sydney plates were not exposed in the typical way with three pointings forming the characteristical triangle pattern for each star (see, e.g., Ortiz-Gil et al. ortizcdc (1998)): Among the plates used for our studies we only found one plate with this property ($`567_{\mathrm{RH}}`$). Some of the others, too, show up to three observations, but with different exposure times and with the stellar images collocated in one line.

To replenish the sparse second epoch material, two additional plates of each field were observed with Perth Observatory’s astrograph. Table 10 gives an overview of all the plates used for this work.

Some of the first epoch plates from the Sydney archive were measured manually with Perth Observatory’s Carl Zeiss plate measuring machine, the others were digitised with APM at Cambridge, UK, the second epoch plates from Perth with Tautenburg Plate Scanner (TPS, see Brunzendorf & Meusinger TPS (1998, 1999)), all with a linear resolution of $`10\text{ }\mu \text{m}`$ to $`15\text{ }\mu \text{m}`$. More details can be found in Table 10.

To further improve the second epoch data, we included the short CCD exposures in our analysis. The stellar $`(x,y)`$ positions were extracted from the CCD frames with DAOPHOT II routines (Stetson daophot (1991)).

Starting with an input catalogue to provide a transformation for the positions and proper motions, $`(\alpha ,\delta )`$ coordinates and the proper motions were computed using an astrometric software package developed by Geffert et al. (geffert97 (1997)).

To determine the membership probabilities, we selected areas around the centres of the clusters. The membership probabilities were computed on the base of the proper motions using the method of Sanders (sanders (1971)). The positions of the stars or their magnitudes did not play any role in the derivation of the membership probabilities. For further details we refer to Sanner et al. (n0581paper (1999)).

During an attempt to derive the proper motions with the help of the Hipparcos catalogue (ESA hipp (1997)) we found a strong dependence of the proper motions from the position of the objects on the plates which could not be corrected with the comparably small number of Hipparcos stars. Moreover, for NGC 5281 and NGC 4755 we found a dependence of $`\mu _\delta `$ and – to a much lower extent – $`\mu _\alpha \mathrm{cos}\delta `$ on the stellar magnitudes. This effect was variable over the field of view, so that we decided to obtain the proper motions for these two clusters not for the entire plates, but only in the regions of the clusters themselves where we can assume the variations of this magnitude equation to be marginal. As our software to determine proper motions requires an input catalogue, this catalogue had both to be sufficiently dense to provide enough reference stars in the small field and had to cover the entire magnitude range of the photographic plates not to have to extrapolate the magnitude dependence. These conditions – together with good astrometric properties – are only fulfilled by the Guide Star Catalog (GSC). We used its version 1.2 developed by Röser et al. (1998b ).

For NGC 4103, a reduction of the data with the ACT (Urban et al. act (1998)) or Tycho–2 (Høg et al. tycho2 (2000)) catalogues did not significantly improve the results derived with the Hipparcos catalogue. Only when using the GSC 1.2 as the basis of our reduction, the effect described above could be eliminated well. Only in the very corners of the plates systematic deviations were still detected, however, these regions are not of importance for the study of NGC 4103.

For NGC 4103 we obtained good results using quadratic polynomials in $`x`$ and $`y`$ for transforming $`(x,y)`$ to $`(\alpha ,\delta )`$ for the photographic plates and cubic polynomials for the CCD images, respectively. The analysis of our data revealed that the magnitude trend in the fields of NGC 5281 and NGC 4755 could be well compensated with the addition of a linear magnitude term to the polynomial transformation. Adding terms with products of the $`x`$ or $`y`$ coordinates with the magnitudes, which are not uncommon for work with CdC plates (see, e.g., Ortiz-Gil et al. ortizcdc (1998)), or terms of higher order did not further improve the results for any of the clusters.

GSC 1.2 only contains positional data on the catalogue stars, but no proper motions. Therefore our results are only relative proper motions.

### 3.1 NGC 4103

With the method described above, we determined the positions and proper motions of a total of 4,379 stars in the entire $`2^{}\times 2^{}`$ field of the photographic plates. The standard deviations of the computed positions from the GSC 1.2 were of the order of $`\sigma =0\stackrel{}{.}25`$ in both $`\alpha `$ and $`\delta `$ indicating a good transformation of the plate coordinates. The internal dispersion of the proper motions was computed from the deviations of the positions from a linear fit of $`\alpha `$ and $`\delta `$ as functions of time. We derived mean values of $`\sigma =1.4\text{ mas yr}^1`$ for both $`\mu _\alpha \mathrm{cos}\delta `$ and $`\mu _\delta `$ for individual stars. A list of all proper motions derived from the plates containing NGC 4103 is presented in Table 3.1.

We selected a $`24\mathrm{}`$ wide field containing 311 stars around the centre of the cluster to determine the membership probabilities. This field is large enough to cover all members of the star cluster down to the limiting magnitude of the plates of around $`V=15`$ mag. The resulting vector point plot diagram is shown in Fig. 7 (left diagram).

With the standard deviation of the proper motions of $`1.4\text{ mas yr}^1`$ as the width of the Gaussian distribution of the cluster stars, we determined the membership probabilities. As the separation point between members and non-members we chose a probability of $`0.6`$, leading to 128 members and 183 non-members. The values we derived for the centres of the proper motion distributions for NGC 4103 and its surrounding field are given in Table 11.

As the field and cluster proper motions are very similar, we might have mis-identified several cluster stars as field objects and vice versa. This cannot be excluded without using further information about the stars (e.g. radial velocities), but it can be expected that the further investigations are only marginally affected.

To determine the absolute proper motion of NGC 4103, we compared our relative proper motions with the Tycho–2 catalogue (Høg et al. tycho2 (2000)). Tycho–2 proved to be a reliable source for stellar proper motions; its systematic difference to the Hipparcos system is marginal (Makarov et al. makarov (2000), Sanner & Geffert tychopaper (2001)). We determined a shift between the absolute proper motions of Tycho–2 and our data. Applying this shift to our relative proper motion centre given above, we computed the proper motion of NGC 4103 to be

$`\mu _\alpha \mathrm{cos}\delta `$ $`=`$ $`6.4\pm 4.6\text{ mas yr}^1`$ (4)
$`\mu _\delta `$ $`=`$ $`+0.3\pm 3.9\text{ mas yr}^1.`$ (5)
These values correspond well with the results of Baumgardt et al. (baudetwie (2000)) who determined the proper motions of open star clusters from the Hipparcos data.

The sample of our proper motions is complete (except for a few objects which are too close to a neighbour which made a correct determination of their positions impossible) down to $`V=14`$ mag.

### 3.2 NGC 5281

The area selected around NGC 5281 has a diameter of $`14\mathrm{}`$, large enough to cover the entire cluster. The final output catalogue contained 314 stars showing average uncertainties in proper motions of the order of $`2.1\text{ mas yr}^1`$. As for NGC 4103 the mean difference between the results and the positional GSC data were approx. $`0\stackrel{}{.}25`$ for both coordinates. The resulting positions and (relative) proper motions are listed in Table 3.2.

The centres of the proper motion distributions of the cluster and the surrounding field are again given in Table 11. The standard deviation of the Gaussian fit to the distribution of the members in the vector point plot diagram is $`2.1\text{ mas yr}^1`$ in both coordinates, which equals the $`1\sigma `$ error of the proper motions of individual stars. With Sanders’ (sanders (1971)) method we found a clear separation between field and cluster stars: Only approx. $`40`$ stars show membership probabilities of between $`0.2`$ and $`0.8`$. We computed the proper motions for $`172`$ stars as cluster members by their membership probability of $`0.7`$ or higher, and $`142`$ as field stars. The corresponding vector point plot diagram can be found in Fig. 7.

Except for four stars (all having close neighbours) the proper motion study is complete down to $`V=14\text{ mag}`$, as we found by comparing the results with the photometric data.

Comparing our relative proper motions with the contents of the Tycho–2 catalogue (Høg et al. tycho2 (2000)), we were able to compute a shift from our values to the Hipparcos system leading to an absolute proper motion of NGC 5281 of

$`\mu _\alpha \mathrm{cos}\delta `$ $`=`$ $`7.3\pm 4.8\text{ mas yr}^1`$ (6)
$`\mu _\delta `$ $`=`$ $`2.0\pm 4.3\text{ mas yr}^1.`$ (7)
These values do not coincide with the results of Glushkova et al. (glush (1997)) who proposed an absolute proper motion for NGC 5281 of $`\mu _\alpha \mathrm{cos}\delta =17.6\pm 2\text{ mas yr}^1`$ and $`\mu _\delta =6.4\pm 1.8\text{ mas yr}^1`$. However, there have been discrepancies of their results with other studies before (see Sanner et al. capaper (2000)) and their data were gathered from various sources in the pre-Hipparcos era. We find better coincidence with the results of Baumgardt et al. (baudetwie (2000)). There is a difference of approx. $`2\text{ mas yr}^1`$ in both $`\mu _\alpha \mathrm{cos}\delta `$ and $`\mu _\delta `$, however, this discrepancy is still within the errors of our study.

### 3.3 NGC 4755

Advantageously, NGC 4755 was covered by two neighbouring fields in the Carte du Ciel survey (see Table 9). However, the star cluster is located almost at a corner of the photographic plates, so that the stellar images were quite elongated due to distortion effects. We identified 377 stars in the restricted area. These results are listed in Table 3.3. With the plate material available we were able to determine the proper motions with an accuracy of $`\sigma =1.27\text{ mas yr}^1`$ in both $`\mu _\alpha \mathrm{cos}\delta `$ and $`\mu _\delta `$ for individual objects. The width of the proper motion distribution of the cluster in the vector point plot diagram (Fig. 7, right diagram) was slightly higher in this case ($`\sigma =1.7\text{ mas yr}^1`$, see also Table 11), however, with star counts of the field and cluster areas we were able to confirm the number of members found.

The determination of a shift from our relative proper motions to the absolute system of the Hipparcos catalogue turned out to be critical. Even the Tycho–2 catalogue which is claimed to be complete down to $`V=11\text{ mag}`$ (Høg et al. tycho2 (2000)) only contains six stars in common with our proper motion study. From these objects we derived a shift of $`\mathrm{\Delta }\mu _\alpha \mathrm{cos}\delta =3.06\pm 3.7\text{ mas yr}^1`$, $`\mathrm{\Delta }\mu _\delta =1.01\pm 4.1\text{ mas yr}^1`$ leading to an absolute proper motion of NGC 4755 of

$`\mu _\alpha \mathrm{cos}\delta `$ $`=`$ $`2.9\pm 3.9\text{ mas yr}^1,`$ (8)
$`\mu _\delta `$ $`=`$ $`1.3\pm 4.3\text{ mas yr}^1.`$ (9)
$`\mu _\delta `$ is almost the same value as found by Baumgardt et al. (baudetwie (2000)), for $`\mu _\alpha \mathrm{cos}\delta `$ there is a difference of $`2\text{ mas yr}^1`$ between their and our results, but within the errors this still shows a good conformity.

For three Hipparcos stars in the field of NGC 4755 we were unable to determine proper motions due to crowding on the photographic plates. With the derived shift from our relative proper motions to the Hipparcos system we found that all three objects are likely cluster members. Therefore they are included in the CMD of the cluster members (Fig. 12).

## 4 Analysis of the colour magnitude diagrams

To analyse the CMDs of the three clusters the diagrams have to be corrected for the presence of field stars. For the part of the CMD for which the proper motion studies are complete, we applied the membership probabilities found in Sect. 3 to discriminate between field and cluster stars. Below this point, the stellar numbers are high enough to statistically subtract the field stars. This method is described in Sanner et al. (n0581paper (1999)).

It has to be remarked that for all three clusters the completeness is higher in the outer fields than in the central cluster regions which contain a high number of bright stars (see Figs. 1, 3, 5, and 9, 11, respectively). We solved this problem, which is only of marginal importance for the isochrone fitting process, but essential for the determination of the luminosity and mass functions, as follows: For the field star subtraction, we “recalibrated” the number of stars in the outer fields to the completeness of the cluster region in each block of the CMD by

$$N_\mathrm{B}^{}=N_\mathrm{B}\frac{C_\mathrm{A}}{C_\mathrm{B}},$$
(10)
when $`N_\mathrm{B}`$ is the measured star number in the outer field in an arbitrary block, $`N_\mathrm{B}^{}`$ the corrected star number in the same field, and $`C_\mathrm{A}`$ and $`C_\mathrm{B}`$ the completeness factors in the inner and outer fields, respectively. This correction means that the outer field completeness is artificially reduced to the values derived for the cluster region. In addition, we had to apply weights to compensate the different sizes of the areas under consideration. Thus, we can subtract the field from the cluster region in a 1:1 ratio, while later on, for the determination of the luminosity and mass functions, the remaining data can be treated for incompleteness in the usual way – but with the completeness of the inner cluster area. This means that we disimproved the completeness of the outer regions, but the limits for the LF and the IMF computation are set by the data with least completeness, anyway. This method was preferred to a full correction to $`100\%`$ completeness already at this point, since we would have had to deal with additionally added “fake” stars in the CMD.

With the figures corrected in this way, we statistically subtracted the field stars, obtaining a CMD with the completeness function of the cluster region.

After the statistical field star subtraction stars that immensely differ from the cluster main sequence remained in the CMDs. This can be explained with the low number of stars in these CMD regions and hence imperfect statistics. Stars which can be excluded to be cluster members had to be manually eliminated before the determination of the luminosity and initial mass functions. As a rule, we state that all stars which differ from the path of the isochrone by more than twice the combined photometric error in magnitude and colour do not belong to the cluster. For the “upper right”, i.e. the brighter (or redder), limit we allowed another $`0.75`$ mag in magnitude to account for probable double stars which can be lifted by up to this value in the CMD, assuming a 1:1 mass ratio of the two components (see, e.g., Aparicio et al. aparicio (1990)). These limits are marked in the corresponding CMDs with dotted lines.

We fitted isochrones based on the models of Bono et al. (isoteramo (1997)) and provided by Cassisi (private communication) to the cleaned $`(B,V)`$ and – if available – $`(V,I)`$ CMDs. We mainly used the $`(B,V)`$ data; with the $`(V,I)`$ CMDs we only checked the quality of the isochrone fits by comparing the parameters found for each diagram.

We computed the luminosity and initial mass functions on the base of the $`B`$ and $`V`$ data. The initial stellar masses were computed on the base of the information provided with the isochrones as $`6^{\mathrm{th}}`$ order polynomials of the $`V`$ magnitudes:

$$m[M_{}]=\underset{i=0}{\overset{6}{}}a_i(V[\text{mag}])^i.$$
(11)
Polynomials of lower than $`6^{\mathrm{th}}`$ order caused higher deviations especially in the low mass range. The parameters $`a_i`$ as determined for the three clusters are listed in Table 15.

The IMF was computed with a maximum likelihood technique. We prefer this method instead of the “traditional” fit to a histogram, since bin sizes and location of the bins may influence the results, and different weights are put on stars in different bins, as all bins obtain equal weights. For a more detailed discussion of this point, see Sanner et al. (capaper (2000)).

### 4.1 NGC 4103

To obtain a CMD of NGC 4103 from which the basic parameters of the cluster can be derived, we subtracted the field stars in the way described above: For stars brighter than $`V=14\text{ mag}`$ we selected all stars with a membership probability of $`P0.6`$, for the fainter stars we statistically subtracted the stars of fields B and C from those of field A. Star counts showed a slight gradient in the field star population across the three fields observed, so that it was mandatory to use a weighted combination of both fields for the field star subtraction. On the other hand, it could be proved as well that in fields B and C the number of stars does not decrease with increasing distance from the centre of the cluster, whereas the stellar density is higher in field A. We therefore can assume that field A covers all cluster members, so that the subtraction of the entire fields B and C is justified.

The cleaned CMDs are much more sparsely populated than the original ones. Especially the feature which seemed to suggest a secondary main sequence has disappeared. The CMDs with the “best” isochrones fitted are shown as Fig. 8. The parameters found for NGC 4103 as derived from the isochrone fit are listed in Table 16. We found identical values for the $`(B,V)`$ and $`(V,I)`$ CMDs, indicating the good quality of the data and the calibration. Compared with the findings of Sagar & Cannon (sagar4103 (1997)), we find good agreement of these parameters. Only the reddening differs by $`\mathrm{\Delta }(BV)0.05\text{ mag}`$.

Two stars in the range of the proper motion study (around $`V13.4`$ mag with $`BV0.6`$ mag, marked with crosses in Fig. 8) differ from the main sequence by a few tenths of a magnitude in colour. These objects were not taken into account for the IMF investigations. The most likely explanation for their high membership probability is that these objects are field stars, but by chance show the cluster proper motion. In addition, located near the completeness limit of the photographic plates, the inaccuracies of their proper motions might be higher than average.

After eliminating the non-main-sequence stars as described in Sect. 4, we determined the LF of NGC 4103 as a function of the $`V`$ magnitude. We present this LF in the left diagram of Fig. 13. The IMF bases on 170 stars in a mass range from $`9.7M_{}`$ (corresponding to $`V=9.24\text{ mag}`$) to $`0.9M_{}`$ ($`V=18.52\text{ mag}`$). The IMF slope $`\mathrm{\Gamma }`$ was computed with our maximum likelihood software resulting in $`\mathrm{\Gamma }=1.46\pm 0.22`$, a result which is in good agreement with the margin proposed by Scalo (scalo2 (1998)), however, the IMF appears to be a bit shallower than the average for the mass interval under consideration. The IMF is plotted in Fig. 14 (left diagram) together with a histogram which we added to the plot for reasons of illustration and as an additional check of the quality of our results.

Experiments with the lower mass limit of the IMF showed that if the value is chosen to be smaller than $`0.9M_{}`$, the IMF slope increases with decreasing mass limit down to $`\mathrm{\Gamma }=2.1`$ at $`m=0.73M_{}`$. At this point, the completeness limit of field A is 0.5 (see the upper diagram of Fig. 9), and 292 stars are covered by this IMF. Since the maximum likelihood method puts equal weights on every star, the IMF is dominated by the high number of stars in the region below $`1M_{}`$, so that the uniform increase of the IMF at higher masses becomes less important.

The effect might have its origin at the different completeness limits of the photometry. The incompleteness at higher magnitudes is caused by the brightest stars which cover significant portions of the cluster. In this sense, the completeness derived before provides only average values for field A. Assuming mass segregation (i.e. a concentration of low mass stars in the outer regions of the cluster, as proposed, e.g., by Raboud & Mermilliod raboud2 (1998)), many low mass stars would be located in the parts where the completeness is not influenced by the bright stars, so that the incompleteness in the inner region of NGC 4103 would be over-compensated by our completeness correction, resulting in a too steep IMF. Another explanation would be that NGC 4103 indeed possesses a higher than average fraction of stars with masses below $`1M_{}`$ which is in contrast to the shape of the IMF in the $`1M_{}`$ mass range as assumed by Scalo (scalo2 (1998)). This discussion could only be decided with additional observations.

Stetson (stetson4103be (1981)) suggests Wesselink’s (wesselink (1969)) star 12 (our star 2; marked with circles in Fig. 8) to be a Be star. The membership probability of $`0.66`$ gives no clear evidence about whether this object indeed is a member of NGC 4103 or not. Its location in the CMDs supports Stetson’s (stetson4103be (1981)) proposition.

### 4.2 NGC 5281

The determination of the completeness of the data provided a major challenge in this study: As a consequence of the bright stars in the centre of the cluster, large portions of the cluster area were severely overexposed in the long exposures. Therefore, the completeness of our data sample varies within field A and from field A to field B, as can be seen in Fig. 9, lower diagram. With this background we decided to perform the statistical field star subtraction in two steps: We subtracted field B, which we corrected for the differing completeness and field size, from the inner region of field A, the portion which is heavily overexposed, and from the outer parts of field A separately. Before combining the two field star corrected samples, we removed further stars of the outer part to simulate the lower completeness of the cluster region.

With star counts we found that outside field A the stellar density remains at a constant level, so that we propose that the entire cluster fits into field A, at least within the reach of our photometry. This result means that NGC 5281 is slightly smaller than proposed in the Lyngå (lynga (1987)) catalogue (see the remarks in Sect. 2.2). After combining the members derived from the proper motion study for stars with $`V14\text{ mag}`$ with the results from the statistical subtraction, we derived the CMDs of NGC 5281 presented in Fig. 10. The diagrams show that the cluster is a very sparsely populated object.

In the $`(B,V)`$ CMD the two brightest stars measured (i.e. except for star 1 from the Moffat & Vogt (moffatvogt (1973)) sample) have significantly evolved from the main sequence. These two stars together with the objects with $`10\text{ mag}V11\text{ mag}`$ played an important role in the age detemination process by our isochrone fit. We found that the $`45`$ Myr isochrone best represents both CMDs of NGC 5281. This isochrone is overplotted in Fig. 10.

The two stars mentioned were subjects of earlier studies: Star 1 (Moffat & Vogt moffatvogt (1973): star 3) appears in Mermilliod’s (mermiobs (1982)) list of blue stragglers. Citing this work, Ahumada & Lapasset (bluestrag (1995)) included it in their list of blue stragglers, too. The star, marked in Fig. 10 with a cross, does not show abnormal behaviour in the CMDs, however, with a membership probability of $`P=0.78`$, we have evidence for this object really to be a member of NGC 5281. For the other one, star 2 (star 11 in Moffat & Vogt moffatvogt (1973)) we can confirm its membership with $`P=0.92`$. This star was discussed in Clariá et al. (claria (1989)) who declared the object to be a member only from its photometric properties (see also Clariá & Lapasset claria83 (1983)). They discussed the metallicity of red stars in open clusters and obtained $`[\mathrm{Fe}/\mathrm{H}]=0.18`$ for NGC 5281, justifying the choice of the Solar metallicity isochrone sample for the fitting procedure.

The magnitude range $`15\text{ mag}V18\text{ mag}`$ (or $`1.3M_{}m0.9M_{}`$) seems to be very sparsely populated. An explanation might be that the statistical field star subtraction removed too many stars in this interval. This effect is also very obvious in the LF, the middle diagram of Fig. 13. This phenomenon can most easily be explained by the differing completeness limits in combination with a probable inhomogeneity of the distribution of the cluster stars: Although we distinguished between the inner and outer regions of field A, we can assume the completeness to vary within the central part of the cluster as well. Assuming most cluster members of this magnitude range to be located in the part with worst completeness, their number would be underestimated. Furthermore, a probable mass segregation might decrease this effect for fainter stars. Under these circumstances, the determination of the IMF of NGC 5281 cannot produce reliable results for masses below $`m=1.3M_{}`$. An IMF from $`m=1.3M_{}`$ to the turn-off point of the main sequence around $`V=10.1\text{ mag}`$ (corresponding to $`m=5.6M_{}`$) leads to the slope of $`\mathrm{\Gamma }=1.60`$ which is about the average value which can be expected. For this reduced mass interval only 55 members are taken into account for the IMF, so that the formal error of the maximum likelihood analysis increases up to $`0.5`$. We present this result plotted with a histogram of the mass distribution in Fig. 14.

### 4.3 NGC 4755

Among the clusters under investigation, completeness correction was most critical for NGC 4755. Therefore we decided to study the completeness for (composite) images of three different exposure times, and we further distinguished between the central region of $`900\times 900`$ pix. around the centre of the cluster containing the brightest stars, the remaining parts of the field A exposures, and the part of field B which will be used as the field star region for the statistical field star subtraction. The results are portrayed in Fig. 11. As expected, the completeness drops earliest in the inner region of field A. For the completeness calculations we used the envelope of the overlapping completeness functions of the short, medium, and long exposures of the three regions. With the help of the information gathered for Fig. 11 we applied the statistical field star subtraction in the same way as for NGC 5281 (Sect. 4.2).

Also for NGC 4755 the proper motion results were complete down to $`V14\text{ mag}`$ within field A. Nevertheless, from the combination of cluster membership according to the proper motions and the statistical subtraction it appeared that the proper motions for the stars fainter than $`V=13\text{ mag}`$ were no longer of sufficient quality: Obviously, a too high number of these stars was excluded from membership, as we found by studying the LF: At the border between the two methods of field star subtraction the number of stars climbed from around 20 stars per magnitude up to approx. 150 which appears to be very unlikely. Reducing the membership decision by proper motions to stars brighter than $`13\text{ mag}`$ led to a more uniformly increasing LF (see Fig. 13, right diagram). A source for this phenomenon might be the higher positional errors for the fainter stars which could have led to a proper motion distribution which is wider than for the average. This would mean that a certain amount of faint members is located outside the cluster section of the vector point plot diagram.

In the CMD of the members of NGC 4755 (Fig. 12) as determined from the proper motion membership analysis and the statistical subtraction, we found that two red stars had remained in the brighter part (i.e. the part with membership determination by proper motions) of the CMD. We marked these objects with crosses. Analysing their proper motions we found that they are located in the vector point plot diagram very close to the border between members and non-members which provides evidence that their membership is not very well confirmed. We therefore conclude that these two objects do not belong to NGC 4755 and omit them in the following. Four further objects, which we marked with circles in Fig. 12, are located $`0.1\text{ mag}`$ to $`0.25\text{ mag}`$ redwards of the main sequence. For these objects, their nature is less clear. In terms of $`V`$ magnitudes, the objects are too high above the main sequence to represent a binary main sequence. Therefore it seems possible that some of these stars are Be stars (see, e.g., Zorec & Briot zorec (1991)). Indeed, Slettebak (slettebak (1985)) lists the three objects around $`V=10\text{ mag}`$ as Be stars.

In addition, various red stars ($`BV1.5\text{ mag}`$) remained in the cluster CMD. There would be no physical explanation for these stars if they were members of the cluster, so that we assume them to have remained due to the imperfect statistics of the sample. All stars outside a corridor around the “ideal” main sequence according to the isochrone fit were not taken into account for the IMF determination. This corridor is plotted in Fig. 12.

In addition to our photometry, we added those stars from Dachs & Kaiser (dachs (1984)) for which we derived sufficiently high membership probabilities in the CMD (Fig. 12). These stars helped in the isochrone fitting process. We marked them in the diagram with triangles.

The isochrone with an age of $`10\text{ Myr}`$ fitted the main sequence best, however, the very red star is slightly too red for the isochrone created from the Bono et al. (isoteramo (1997)) model. On the other hand, older isochrones would no longer represent the brightest blue stars well. An isochrone from the model of the Geneva group (Schaller et al. schaller (1992)) seems to represent the upper part of the CMD better. The parameters derived from this isochrone are the same as with the Bono et al. (isoteramo (1997)) one. For a comparison, we overplotted the Schaller et al. (schaller (1992)) isochrone in Fig. 12. Table 16 sums up the parameters found for NGC 4755. The results are very similar to previous findings for this cluster, e.g. the values given by Sagar & Cannon (sagar4755 (1995)).

It becomes clear that NGC 4755 is the most populous cluster among the targets of this study: Down to $`V16.9\text{ mag}`$, the point at which the completeness of the inner part of the cluster drops below 50 %, we found 417 members. Completeness correction would lead to a total number of stars of 494 brighter than this magnitude. The LF in Fig. 13 illustrates this richness of the cluster.

The IMF was computed on the basis of photometric information of these 417 objects, so that it reaches from $`m=13.6M_{}`$ down to $`m=1.2M_{}`$. The result of $`\mathrm{\Gamma }=1.68\pm 0.14`$ represents an IMF slope which almost matches the average value proposed in Scalo (scalo2 (1998)). We present a plot of the IMF in Fig. 14.

According to Ahumada & Lapasset (bluestrag (1995)), six stars of NGC 4755 are blue stragglers. Three of them (Arp & van Sant arp4755 (1958) numbers: G, I–5, and III-1) have membership probabilities that indicate the stars as non-members, the other three (E, F, and III-5) have sufficiently high membership probabilities, however, according to their location in the CMD they do not seem to be blue stragglers. Jakate (jakate (1978)) found three $`\beta `$ Cephei stars in the field of NGC 4755. Two of them, stars F and IV-18, are members of the cluster, the third one, star I-5, is a field star according to our proper motion study.

We already mentioned the field stars fainter than $`V=14\text{ mag}`$ and approx. $`1\text{ mag}`$ redder than cluster main sequence stars of the same apparent magnitude (see Sect. 2.3 and Fig. 6). We analysed these objects with the help of isochrone fits. It is difficult to properly fit isochrones to such a mix of objects of different distances and ages, however, some restrictions could be applied at least to the value of the reddening: Assuming that the stars are closer than NGC 4755, the reddening has to be smaller than the value determined for the cluster, whereas more distant objects would have to be associated with a higher reddening. The most likely explanation for these stars is that they are nearby objects of low luminosity. Their distance can be approximated to be between $`80`$ and $`250\text{ pc}`$. Some of the stars might be distant, highly reddened stars with high absolute magnitude, but their number can be assumed to be small. For a more detailed investigation of these field stars, additional information (e.g. spectroscopic data) would be necessary.

## 5 Concluding remarks

We studied the initial mass function of the three open star clusters NGC 4103, NGC 5281, and NGC 4755 based on photometric and astrometric data. All three IMFs are consistent with a power law shape in the mass range under investigation, the exponents range from $`\mathrm{\Gamma }=1.46`$ to $`\mathrm{\Gamma }=1.68`$, which is in agreement with typical values as proposed, e.g., by Scalo (scalo2 (1998)). The basic parameters of the clusters which were derived by fitting isochrones to the CMDs are listed in Table 16. Together with our previous studies (Sanner et al. n0581paper (1999, 2000)) we can summarise that the IMF of all clusters investigated is universal in the sense that they show the shape of a power law, however, the slopes of these power laws differ.

One aspect of this work was to study the suitability of the Sydney Carte du Ciel plates as first epoch material for proper motion studies. Our research showed that in principle the precision of the stellar images on the plates proved to be satisfactory, although a magnitude dependence of the positions is present. Therefore it is problematic to derive absolute proper motions, since a sufficiently dense input catalogue is necessary which covers the entire magnitude interval of the plates (down to approx. $`14\text{ mag}`$). Such a catalogue is not available yet, it will only be provided by future satellite missions like DIVA (Röser et al. 1998a ) and FAME (Horner et al. fame (1998)). On the other hand, since the completeness levels of these catalogues are claimed to be fainter than for the old photographic plates, the importance of these old archives – at least for positional astronomy – will significantly decrease. They will only be suitable for astrometric measurements for which long epoch differences are mandatory, like the search for binary stars which can be revealed by proper motions varying with time (Wielen et al. wielen (1999)), or studies in other fields of astronomy (for examples, see, e.g., Brosch et al. brosch (2000)).

###### Acknowledgements.

The authors acknowledge Greg Lowe from Perth Observatory for observing the second epoch plates for the proper motion study. Further thanks go to Alain Fresneau, Alan Vaughan, and Elisabeth Moore for initiating the digitisation of the first epoch plates in Cambridge and providing the pre-reduced data of the plates digitized with the APM. Alan Vaughan is acknowledged for the access to the Sydney and Melbourne Carte du Ciel archives, Andrea Dieball and Klaas S. de Boer for carefully reading the manuscript of this publication. J.S. thanks James Biggs and the entire staff of Perth Observatory for the permission to use the observatory’s plate measuring machine and a very pleasant stay in Bickley. J.B. acknowledges financial support from the Deutsche Forschungsgemeinschaft under grant ME 1350/3-2. This research has made use of NASA’s Astrophysics Data System Bibliographic Services, the CDS data archive in Strasbourg, France, and J.-C. Mermilliod’s WEBDA database of open star clusters.


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# Single hole dynamics in the 𝑡-𝐽 model on two- and three-leg ladders

## Abstract

The dynamics of a single hole in the t-J model on two- (2LL) and three- (3LL) leg ladders is studied using a recently developed quantum Monte Carlo algorithm. For the 2LL it is shown that in addition to the most pronounced features of the spectral function, well described by the limit of strong coupling along the rungs, a clear shadow band appears in the antibonding channel. Moreover, both the bonding band and its shadow have a finite quasiparticle (QP) weight in the thermodynamic limit. For strong coupling along the rungs of the 3LL, the low-energy spectrum in the antisymmetric channel is similar to a one-dimensional chain, whereas in the two symmetric channels it resembles the 2LL. The QP weight vanishes in the antisymmetric channel, but is finite in the symmetric one.

The $`n`$-leg ladder systems serve as a bridge from one-dimensional chains to two-dimensional layered cuprates, offering thus a rich playground for studying the interplay of charge and spin degrees of freedom in strongly correlated systems . In particular, two- (2LL) and three- (3LL) leg ladder materials became recently available, making experiments possible in such systems . At zero doping, the spin-excitation spectrum is gapped in the case of even-leg ladders, whereas it is gapless in the case of an odd number of legs, as found by experiments on 2LL and 3LL  and by quantum Monte Carlo (QMC) simulations of up to five-leg ladders . A discussion on the impact of this odd-even effect on the charge excitation spectrum as obtained by angle resolved photoemission (ARPES) experiments has recently started .

Charge carriers on cuprates can be well described by the $`t`$-$`J`$ model . For the 2LL a considerable amount of work has been done by exact diagonalizations (ED) , density-matrix renormalization group (DMRG) , and strong coupling expansions , leading to the following picture: When the coupling along the rungs $`J_{}`$ is much larger than along the chains ($`J_{||}`$), the bonding and the antibonding band are split by $`2t_{}`$. The bonding band shows a sharp peak at the lower edge of the spectrum. Approaching the isotropic case, the energy gap between the bonding and antibonding band is reduced, and the bands become nearly flat on half of the Brillouin zone. Results of exact diagonalizations  indicate, that spin and charge excitations are coupled to each other, leading to the existence of quasiparticles in these systems. Like for the 2LL, the strong-coupling limit of the 3LL is a promising starting point. In this limit, the low-energy excitations have odd parity, and can be described by an effective one-dimensional (1D) $`t`$-$`J`$-model , which forms a Luttinger liquid in a wide parameter range of $`J/t`$. Results from ED of three-leg ladders suggest that the two even channels have the same physics as 2LL up to the isotropic case. However, due to the small systems considered, the gap between the even and the odd channel is of the same order as the finite-size spin-gap. Whether a particular channel will evolve upon doping towards the Luttinger-Tomonaga or the Luther-Emery universality class is signaled by the absence or not of a quasiparticle (QP) weight in the single hole case. This can only be determined by performing a finite-size scaling. Whereas a Mott-insulator with branch cuts in the spectral function (i.e. without QP) evolves towards a Luttinger-liquid upon doping, the Luttinger-liquid parameter reaches the universal value $`K_\rho =1`$ in the limit of zero doping for a spin-gapped system . Then, using a previous analysis of the spectral function for Luther-Emery systems  a finite QP weight in the single hole case results.

In this paper we study single hole dynamics in the $`t`$-$`J`$ model on 2LL and 3LL using a recently developed QMC algorithm, which has been successfully applied to one  and two dimensions . The spin dynamics is efficiently simulated by a loop-algorithm  and for each spin configuration, the one-particle Green’s function is calculated exactly. For details see Ref. 17. The QP weight and dispersion are determined from the asymptotics in imaginary time of the Green’s function and the full spectral function is obtained with the Maximum Entropy method .

The $`t`$-$`J`$ model is given by

$$H=\underset{\genfrac{}{}{0pt}{}{i,j}{\sigma }}{}t_{ij}\stackrel{~}{c}_{i,\sigma }^{}\stackrel{~}{c}_{j,\sigma }+\underset{i,j}{}J_{ij}\left(\stackrel{}{S}_i\stackrel{}{S}_j\frac{1}{4}\stackrel{~}{n}_i\stackrel{~}{n}_j\right),$$
(1)
where $`\stackrel{~}{c}_i^{}`$ are electron operators restricted to the Hilbert space with no double occupancy, $`\stackrel{}{S}_i=(1/2)_{\alpha ,\beta }c_{i,\alpha }^{}\stackrel{}{\sigma }_{\alpha ,\beta }c_{i,\beta }`$, $`\stackrel{~}{n}_i=_i\stackrel{~}{c}_i^{}\stackrel{~}{c}_i`$ and the sum $`i,j`$ runs over nearest neighbors only. For $`i,j`$ on a rung we set $`J_{ij}=J_{},t_{ij}=t_{}`$, and $`J_{ij}=J_{||},t_{ij}=t_{||}`$ if $`i,j`$ are on the same leg ( $`tt_{||}`$ is the unit of energy in the following). Along the legs of the ladder we use periodic boundary conditions, whereas the boundaries are open along the rungs. The reference energy is the Heisenberg groundstate.

We start our discussion with the 2LL in the limit $`J_{}J_{||}`$. At half filling, this leads to the formation of singlets on each rung . Perturbative treatments  or series expansions  around this limit show that, like in the free case, the hole has a cosine-like dispersion with a splitting of the bonding and the antibonding bands by $`t_{}`$. The only difference is a rescaling of the effective hopping to $`t_{||}/2`$ and a shift of the energies by $`J_{}`$.

Figure 1 presents our results for a 2LL with $`2\times 32`$ sites, where $`J_{||}/t_{||}=0.4`$, $`J_{}/t_{||}=1.6`$, and $`t_{}/t_{||}=2`$. For clarity, the quasiparticle peaks were cut off at a given intensity. As expected, the major feature in the antibonding channel is $`4t=2t_{}`$ above the bonding band. Both bands can be fitted by $`(0.75\mathrm{cos}k_{||}0.47)t`$ for the bonding and $`(0.75\mathrm{cos}k_{||}0.47+4)t`$ in the antibonding band (full lines in Fig. 1). However, we find additionally a clear evidence of a shadow band in the antibonding channel. This is corroborated by considering apart from the spectral function, the QP dispersion directly obtained from the imaginary time Green’s function ($`\times `$ with errorbars), and by superposing the fitted bonding band with an energy shift of $`0.64t`$, which is approximately the spin gap , and a momentum shift of $`\pi `$ \[dashed line in Fig. 1(b)\], as expected for a shadow resulting from the coupling of the bonding band to the lowest spin excitations centered at $`(\pi ,\pi )`$ and with an energy given by the spin gap. The possibility of a shadow band for 2LL was first proposed on the basis of ED , but due to the small system sizes, no quantitative assignment was possible. In principle, also a shadow of the antibonding band should be expected in the bonding channel. However, since the spectral weight in the antibonding channel is split between the original band and the shadow of the bonding band, resulting in rather broad features in comparison to the bonding band, less well defined shadows should be expected in this case. Only a weak structure is observed in Fig. 1(a) at around the energy of the antibonding band, but it is difficult to assign a dispersion to it.

Figure 2 presents the isotropic case $`J_{||}=J_{}=t_{||}=t_{}`$ for the 2LL ($`2\times 48`$ sites). As before, expansions around the strong coupling limit  describe accurately the bonding band obtained from our simulations. The high-energy excitations show no clear dispersion, and are about $`5t`$ higher in energy in both bands. Again, the antibonding band can be interpreted as a shadow of the bonding band. However, the energy difference between the bonding band and its shadow ($`\mathrm{\Delta }=0.17t\pm 0.02t`$) is now smaller than the value of the spin gap ($`J/2`$) , which is only an upper bound that is reached when the bonding and antibonding bands are well separated as in the strong coupling case.

The lowest states for the hole in both the bonding and its shadow are now closer to $`k_{||}=\pi /2`$ with a band-width $`0.5t`$, in rough agreement with ARPES results on Sr14Cu24O41  in spite of the somewhat large value of $`J`$. The bands observed in ARPES are symmetric around $`k_{||}=\pi /2`$, a feature that can be reproduced by superposing the bonding band and its shadow in Fig. 2. The very flat portions around $`k_{||}=\pi `$ ($`k_{||}=0`$) for the bonding (shadow) are reminiscent of the flat dispersion around ($`\pi ,0`$) or $`(0,\pi )`$ in two dimensions, as one approaches these points from $`(0,0)`$ or $`(\pi ,\pi )`$ respectively, as already suggested based on a reduced basis approximation .

We consider next the 3LL and start with the strong coupling limit, where the low energy behavior was shown to correspond to an effective one-dimensional $`t`$-$`J`$-chain in the antisymmetric channel , whereas ED  indicate that the two symmetric channels have a finite energy gap to the antisymmetric one. The observed gap is however quite small $`0.3J=0.15t`$, and therefore finite-size effects cannot be excluded. Results from DMRG  show, that at low doping, the holes are at the two outer legs of the 3LL confirming the picture derived from ED. Figure 3 shows the spectral function for a 3LL with $`3\times 32`$ sites and the same parameters as for the 2LL. As expected, the lowest state belongs to the antisymmetric channel. For $`J_{}J_{}`$, the effective parameters of the corresponding $`t`$-$`J`$ chain are given by $`t_{eff}=3t_{}\left(J_{}+\sqrt{J_{}^2+8t_{}^2}\right)/8\sqrt{J_{}^2+8t_{}^2}`$ and $`J_{eff}=J_{}`$ . Using these parameters, and a model with free spinons and holons , a reasonably good description of the lower edge of the antisymmetric band is obtained (full line in Fig. 3(a) corresponds to the minimal energy given by the convolution of spinons and holons). Even more interesting are the results obtained for the two symmetric bands. They are well separated from the antisymmetric one in energy, and can be very well fitted by the bonding

band dispersion for the isotropic 2LL from perturbation theory , with $`J/t=0.4`$, and its shadow \[full lines in Fig. 3(b) and (c)\]. The two bands with even parity are connected by spin excitations with even parity, which are gapless , such that in this case no shift between them appears. The description of the 3LL system at the isotropic point ($`J=t,t_{eff}=0.5,`$$`3\times 32`$ sites, Fig. 4) on the other hand, is less satisfactory when the strong coupling limit is used. All three bands have their minima around $`3\pi /4`$, and contrary to ED , we do not find a significant energy gap between all three bands. The shape of the lower edge of the antisymmetric channel - which is determined by the holon dispersion relation for this value of $`J_{eff}/t_{eff}=2`$ \- differs considerably from that of the Bethe-Ansatz holon dispersion at the supersymmetric point $`J/t=2`$ .

We now address the QP weight $`Z(k)=|\mathrm{\Psi }_0^{N1}(k)|c_{}|\mathrm{\Psi }_0^N|^2`$ which can be obtained from the imaginary time Green’s function as the weight of the exponential with the slowest decay at large $`\tau t`$. As can be seen in Fig. 5, the QP weight is finite in the thermodynamic limit for both the bonding band and its shadow in the 2LL, and large compared to the 2D $`t`$-$`J`$ model  (this result is valid for all $`k`$-points where the data is accurate enough to extract the QP weight). On the contrary, finite-size scaling of the QP weight in the antisymmetric channel of the 3LL leads to a vanishing QP weight in the thermodynamic limit, as expected for a Luttinger liquid. The scaling of $`Z(k)`$ can be fitted by $`aL^b`$ with $`a=0.464\pm 0.014,0.564\pm 0.015`$ and $`b=0.335\pm 0.015,0.306\pm 0.016`$ for $`J/t=1,2`$ respectively. Squares in Fig. 5 (c) and (d) correspond to ED results that confirm the QMC ones. The values obtained for the exponent $`b`$ depart from what would be obtained by naïvely using the strong coupling result, that for $`J=t`$ leads to $`t_{eff}=0.5`$ (i.e. the supersymmetric case) where the exponent should be $`b=0.5`$ . In contrast to the results for the antisymmetric channel, the QP weight stays finite for the symmetric channel in the thermodynamic limit \[Fig. 5(b)\], although smaller than in the 2D case . Therefore, our results demonstrate that the antisymmetric channel in the 3LL will evolve upon doping towards the Luttinger-Tomonaga universality class, whereas the symmetric channel belongs to the Luther-Emery one, as suggested previously .

Summarizing, we have studied the spectral properties of a single hole in the $`t`$-$`J`$ model on 2LL (up to $`2\times 96`$ sites) and 3LL (up to $`3\times 64`$ sites) using a recently developed QMC algorithm. It is shown, that expansions around the limit $`J_{}J_{}`$ describe accurately the bonding band and the high energy portion of the antibonding band in the 2LL, even in the isotropic case. However, such an expansion misses the low-energy portion of the antisymmetric channel, that corresponds to a shadow of the bonding band. For the 3LL strong coupling expansions ($`J_{}J_{}`$) for the antisymmetric channel and the 2LL give a good description of the antisymmetric and symmetric channels respectively, as long as $`J_{}`$ is appreciably larger than $`J_{}`$. The dispersions in the isotropic 3LL seem to be less well described by a strong coupling expansion. The QP weight extrapolates in the thermodynamic limit to a large finite value for the bonding band and its shadow in the 2LL. For the 3LL finite-size scaling leads to a vanishing QP weight for the antisymmetric channel but a finite one for the symmetric channel, demonstrating that the first one corresponds to the Luttinger universality class, whereas the latter corresponds to the Luther-Emery one.

We wish to thank D. Poilblanc, M. Troyer and O.P. Sushkov for helpful discussions. This work was supported by Sonderforschungsbereich 382 and the Australian Research Council. We thank HLRS Stuttgart and IDRIS (Orsay) for allocation of CPU time on the CrayT3E and NEC SX5, respectively.