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# Microlensing by Stellar Black Holes Around Sgr A*

## 1 Introduction

Any black holes formed from the final core collapse of massive stars within the central 5 pc of the Milky Way during the last 10 Gyr should have migrated to the Galactic center (GC) owing to dynamical friction off ordinary stars (Morris 1993). Miralda-Escudé & Gould (2000, hereafter MG) found that the majority of these black holes survive capture by the massive black hole Sgr A\* and should still be present in the GC today. Low-mass stars older than $`1`$Gyr should have been expelled from this region by the relaxation process. If stars with an initial mass greater than $`30M_{}`$ generally produce black holes, then this black-hole cluster should contain about 20,000 members today.

One of the methods to test for the existence of the black-hole cluster is microlensing of a background source, probably a bulge star. This method requires first the discovery of the two images of a bulge star lensed by Sgr A\*, and then the monitoring of these images to detect the short-duration (weeks long) microlensing events caused by the passage of one of the cluster black holes near an image.

The observational challenge here is to identify the two images of a faint $`(K21)`$ lensed star in a field crowded with $`400\mathrm{arcsec}^2`$ stars of similar magnitude and brighter (see § 2.1). Hence, a resolution $`0.^{\prime \prime }1`$ is required. Such deep, high-resolution observations are beyond current capabilities, but may be achievable with improvements in adaptive optics allowing long exposures, and with NGST. It will then be possible to distinguish the pair of resolved images from the more numerous field stars by means of their positions, flux ratio, colors and proper motions, which are all related. We show in § 2, that there are likely to be a few such detectable image pairs at any given time. However, as we show in § 3, the rate of events caused by cluster black holes is only about 1 per 100 years per image pair, so that still deeper observations will probably be required to detect stellar black holes. In § 4, we show that the masses of these black holes could be measured either by photometric monitoring of a caustic crossing, or from their astrometric effects. Finally, in § 5, we discuss implications of our results.

Alexander & Sternberg (1999) calculated lensing rates for Sgr A\* considered as an isolated body, and obtained results that are broadly consistent with those presented here. The problem of microlensing of background disk sources by stars orbiting near Sgr A\* (similar to the problem we treat here) was investigated by Alexander & Loeb (2001).

## 2 Expected number of stars lensed by Sgr A\*

The expected number of sources being lensed by Sgr A\* at any given time can be estimated empirically given three observational inputs: 1) the $`K`$-band luminosity function (hereafter, LF) of the sources, 2) the volume density of $`K`$-band light as a function of distance behind the GC, and 3) the extinction as a function of distance behind the GC. The first two of these are well determined from observations, as we summarize below. The last is not measured. For purposes of this paper we will assume that there is no significant additional extinction in the $`1`$kpc lying behind the GC, above and beyond the $`A_K=3`$ magnitudes of extinction known to lie in front of the GC (e.g., Blum, Sellgren, & DePoy 1996).

### 2.1 Distribution of Stars behind the Galactic Center

We derive the (dereddened) bulge $`K_0`$ LF from the $`J`$-band LF measured by Zoccali et al. (2000, hereafter Z00; see their Table 1) using the Hubble Space Telescope NICMOS $`J`$ and $`H`$ images of a field lying at $`(l,b)=(0^{},6^{})`$ (with a field size $`\mathrm{\Omega }_{\mathrm{Zocc}}=22.^{\prime \prime }5\times 22.^{\prime \prime }5`$). To obtain the complete $`J`$-band LF, Z00 combined their NICMOS observations, which yield the LF from $`J`$=16.5 to $`J`$=24.5, with the bright LF from the Baade’s Window data of Tiede, Frogel, & Terndrup (1995) which extends up to the tip of the red giant branch. We convert the NICMOS part of this LF to $`H_0`$ using the reported extinction and observed $`(J,JH)`$ color-magnitude diagram in Z00, and then convert to $`K_0`$ using the $`(K,HK)`$ relation observed for nearby main-sequence stars (e.g., Henry & McCarthy 1993). For the bright extension of the LF, we convert to $`K_0`$ using the $`(K,JK)_0`$ color-magnitude diagrams reported by Tiede et al. (1995, Figs. 6 and 7). The resulting LF, expressed as the number of stars per square arc minute per K apparent magnitude (i.e., including our adopted extinction to the GC), is shown in Figure 1. It reaches $`K26.5`$, and includes bulge main sequence stars with masses $`M0.15M_{}`$. Note that the LF for main-sequence stars is nearly constant throughout the entire bulge (Narayanan, Gould, & DePoy 1996), while luminous stars are more abundant in the GC; hence, this extension of the LF will underestimate the number of lensed luminous stars close to the GC.

EDITOR: PLEASE PLACE FIG. 1 HERE

To convert this to a local volume density $`K`$ LF, $`(dN/dKdV)(D_s)`$, at a distance $`D_s`$ along the line of sight of Sgr A\*, we first write

$$\frac{dN}{dKdV}(D_s)=\frac{\rho (D_s)}{\mathrm{\Sigma }_{\mathrm{Zocc}}}\frac{(dN_{\mathrm{Zocc}}/dK_0)|_{K_0=K\mathrm{\Delta }K}}{R_0^2\mathrm{\Omega }_{\mathrm{Zocc}}},$$
(1)
where $`\rho (D_s)`$ is the local bulge mass density on the GC line of sight at a distance $`D_s`$ from us, $`\mathrm{\Sigma }_{\mathrm{Zocc}}`$ is the bulge column density toward the Z00 field, $`dN_{\mathrm{Zocc}}/dK_0`$ is the number of stars per $`K_0`$ magnitude in the Z00 field, $`R_0=8`$kpc is the Galactocentric distance, $`\mathrm{\Omega }_{\mathrm{Zocc}}`$ is the solid angle of the Z00 field, $`\mathrm{\Delta }K=A_K(D_s)+2.5\mathrm{log}(D_s/R_0)`$, and where we assume $`A_K(D_s)=3`$. In practice, we set $`\mathrm{\Delta }K=A_K=3`$, thus neglecting the dimming due to larger distances, since this contribution is smaller than the uncertainty introduced by assuming a constant $`A_K(D_s)`$.

The first factor on the right-hand side of equation (1) depends only on the spatial distribution of the mass in the bulge, and not its normalization. To evaluate it, we use a combination of the Kent (1992) model, which is based on K band images, and the DIRBE data from Dwek et al. (1995). The reason this combination is required is that the Kent model is axisymmetric, and so does not include the effects of the bar which are important at large radius, while the DIRBE map cannot be applied at small radius because of its limited resolution. We rewrite this term as

$$\frac{\rho (D_s)}{\mathrm{\Sigma }_{\mathrm{Zocc}}}=\frac{\rho (D_s)}{\mathrm{\Sigma }_{(0,2)}}\frac{\mathrm{\Sigma }_{(0,2)}}{\mathrm{\Sigma }_{\mathrm{Zocc}}},$$
(2)
where $`\mathrm{\Sigma }_{(0,2)}`$ is the column density in the direction $`(l,b)=(0,2^{})`$. We determine the first ratio from equation (3) in Kent (1992), except that we impose a constant density core within 0.7 pc due to relaxation effects around Sgr A\* (MG). We determine the second ratio from the DIRBE map (Fig. 1a in Dwek et al. 1995), obtaining a value $`\mathrm{\Sigma }_{(0,2)}/\mathrm{\Sigma }_{\mathrm{Zocc}}13`$. Note that this procedure is relatively insensitive to possible disk contamination of the Z00 field since to leading order this contamination affects both the star counts and the DIRBE map equally. We have also used this same procedure to predict the surface density of stars near Sgr A\*, which is found to be 440 arcsec-2 stars with $`K<21`$ mag, and about 1000 arcsec-2 with $`K<23`$ mag.

### 2.2 Number of Lensed Sources

The two images of a microlensed source will have magnifications given by

$$A_\pm (u)=\frac{u_\pm ^2}{u_+^2u_{}^2},u_\pm =\frac{u\pm \sqrt{u^2+4}}{2},u\frac{\theta _{\mathrm{rel}}}{\theta _\mathrm{E}},$$
(3)
where $`\theta _{\mathrm{rel}}`$ is the angular separation of the lens and source, $`\theta _{I\pm }=u_\pm \theta _\mathrm{E}`$ are the positions of the two images, $`\theta _\mathrm{E}`$ is the Einstein radius,

$$\theta _\mathrm{E}(D_s)=\sqrt{\frac{4GM_{}}{c^2}\frac{D_{ls}}{D_lD_s}}=0.^{\prime \prime }55\left(\frac{10D_{ls}}{D_s}\right)^{1/2},$$
(4)
$`M_{}=3\times 10^6M_{}`$ is the mass of Sgr A\*, $`D_l=R_0`$, $`D_s`$ is the distance to the source, and $`D_{ls}=D_sD_l`$. The angular separation of the two lensed images of a background star at $`D_{ls}`$ 1 kpc is $`2\theta _\mathrm{E}1^{\prime \prime }`$, clearly large enough to resolve them. On the other hand, the duration of the “microlensing event” is very long, given the typical proper motion of bulge stars of a few mas per year. This implies that the usual method of microlensing detection from the magnification lightcurve is impractical. Thus, to detect a lensed source, it is essential to identify a pair of images, which can be done from their relative magnifications and proper motions (both of which are unambiguously predicted from their positions relative to Sgr A\*), as well as their common dereddened color.

The expected number of observable lenses $`N_{\mathrm{lens}}`$ is simply the number for which the fainter image is brighter than the threshold of detectability, $`K_{\mathrm{thr}}`$,

$$N_{\mathrm{lens}}=_{R_0+0.7\mathrm{pc}}^{D_{s,\mathrm{max}}}𝑑D_sD_s^2_0^{\mathrm{}}𝑑\theta \mathrm{\hspace{0.17em}2}\pi \theta \frac{dN}{dV}[D_s,K_{\mathrm{thr}}+2.5\mathrm{log}A_{}\left(\frac{\theta }{\theta _\mathrm{E}(D_s)}\right)],$$
(5)
where $`dN/dV(D_s,K^{})=^K^{}𝑑K(dN/dVdK)(D_s,K)`$ is the cumulative LF. We use $`D_{s,\mathrm{max}}=9`$ kpc, effectively assuming that additional obscuration becomes important farther than 1 kpc behind the GC. We find for $`K_{\mathrm{thr}}=(21,22,23)`$, that $`N_{\mathrm{lens}}=(1.7,3.8,8.0)`$, which can be summarized,

$$N_{\mathrm{lens}}8\times 10^{0.33(K_{\mathrm{thr}}23)},(21<K_{\mathrm{thr}}<23).$$
(6)
Thus, in order to have a reasonable probability of finding one lensed star, the inner $`1^{\prime \prime }`$ of the GC must be imaged down to at least $`K21`$. Once a lensed image pair is detected, it is mainly the brighter member that will be useful to search for black-hole cluster members. Figure 1 shows the distribution of brighter and fainter members (solid and dashed lines, respectively) for the three cases $`K_{\mathrm{thr}}=(21,22,23)`$. From 0.7 pc and up to 1 kpc behind the GC the contributions of equal logarithmic intervals of $`D_{ls}`$ are 24%, 31%, and 45%. Therefore, although most lensed sources will be from the “outer” bulge, with $`\theta _\mathrm{E}0.^{\prime \prime }1`$, a significant fraction will be close to Sgr A\*, with $`\theta _\mathrm{E}30`$mas ($``$ 250 AU), corresponding to $`D_{ls}`$ 3 pc. Hence, detection of these images, at $`\theta _\mathrm{E}30`$mas, might be compromised by extra extinction or emission from an accretion flow/disk around Sgr A\*.

In the above calculations it has been assumed that there is essentially no extra extinction in the 1 kpc behind the GC. In fact, most of the extinction measured towards the GC is thought not to arise in the immediate vicinity of the Galactic center, but several kpc away, in a ring of molecular material. If this holds behind the GC as well, then our results for $`N_{\mathrm{lens}}`$ are not affected. On the other hand, if the situation behind the GC is different than in front of it, there are two possibilities. First, if, say, $`A_K=1`$ magnitude of extinction is uniformly distributed across the first kpc behind, then the closer sources will be the main contributors to $`N_{\mathrm{lens}}`$, and the numbers quoted in equation (6) would be reduced by about 30-40%. A second possibility is that the extra extinction is concentrated close to the GC, in which case all the sources behind are equally affected. Hence, if there is 1 mag of extra extinction close to the GC, then the quoted numbers for $`N_{\mathrm{lens}}`$ would be for $`K_{\mathrm{thr}}`$ = (22,23,24), instead of (21,22,23). The detection of lensed sources will itself allow a quantitative probe of extinction behind the GC, as we discuss in § 5.

In Figure 2 we show as solid lines the shear distribution $`(dN/d\gamma )`$ of the brighter pair member obtained for the three magnitude limits. Pairs with high magnifications (shear close to unity) are less numerous than those with small magnifications. The area under any of these curves corresponds to the number of lensed pairs that are expected to be found at the corresponding detection threshold. The solid line in the left hand panel of Figure 3, below, shows $`N(>\gamma )`$, the cumulative distribution of $`\gamma `$ of the brighter pair member, for the case $`K_{thr}=23`$.

EDITOR: PLEASE PLACE FIG. 2 HERE

## 3 Rate of Microlensing Events by the Cluster Black Holes

After two images of a background bulge star lensed by Sgr A\* have been identified, monitoring them could reveal short microlensing events due to one of the cluster black holes passing near one of the images. If the typical cluster black hole has a mass comparable to the masses inferred from X-ray binary systems, $`m_{\mathrm{bh}}7`$ M(Bailyn et al. 1998), the mass ratio of the binary lens of Sgr A\* and the cluster black hole is $`q=m_{\mathrm{bh}}/M_{}2\times 10^6`$. The lightcurves would be similar to those caused by planets around ordinary stars (Mao & Paczyński 1991; Gould & Loeb 1992; Albrow et al. 1998), although with longer timescales. In this section, we calculate the rate at which these planet-like events should take place.

The rate of microlensing due to cluster black holes depends on their surface density, their velocity distribution, and a linear cross section giving the size of the region around an unperturbed image where a cluster black hole will significantly change its magnification. We obtain the surface density of black holes, $`\mathrm{\Sigma }_{}(b)`$ (where $`b`$ is the projected radius), using the model in MG, where the cluster density varies as $`\rho (r)r^{7/4}`$, the total stellar mass enclosed within $`r_0=1.8`$ pc is equal to $`M_{}=3\times 10^6`$ M, and the density normalization of the black hole cluster is reduced by a factor $`(m_{\mathrm{bh}}/\overline{m})^{1/2}=0.18`$ below that of the cluster of stars, owing to the change in the mean mass of the objects between the black hole cluster $`(m_{\mathrm{bh}}7M_{})`$ at $`r0.7`$ pc and the stellar cluster at larger distances $`(\overline{m}0.23M_{})`$. At projected radii $`b0.7`$ pc, the result is

$$\mathrm{\Sigma }_{}(b)=0.18\frac{5}{16\pi }\frac{M_{}/m_{\mathrm{bh}}}{r_0^{5/4}}_{\mathrm{}}^{\mathrm{}}(z^2+b^2)^{7/8}𝑑z=1.6\times 10^5\left(\frac{\theta }{1^{\prime \prime }}\right)^{3/4}\mathrm{pc}^2,$$
(7)
where $`\theta b/R_0`$ is the angular distance from the center.

We note here that the reduction factor $`(m_{\mathrm{bh}}/\overline{m})^{1/2}=0.18`$ probably gives us an underestimate of the surface density of lensing objects, because the time necessary for the black hole cluster to expand and achieve equilibrium under relaxation with the low-mass stars is somewhat longer than the age of the universe (this was not taken into account in MG). This means that the rate of events we will find may be underestimated, proportionally to the surface density. This issue will be addressed in a future paper.

We assume an isotropic velocity distribution. For $`\rho (r)r^{7/4}`$, the Jeans equation (see Binney & Tremaine 1987) yields a one-dimensional velocity dispersion $`\sigma (r)=\sqrt{4/11}v_c(r)=68.5(r/\mathrm{pc})^{1/2}\mathrm{km}\mathrm{s}^1`$, where $`v_c(r)`$ is the circular velocity. The projected two-dimensional velocity dispersion is $`\sigma _p(b)=0.99\sigma (b)=68(b/\mathrm{pc})^{1/2}\mathrm{km}\mathrm{s}^1`$.

We calculate the linear cross section assuming a Chang-Refsdal lens (Chang & Refsdal 1979; Schneider, Ehlers & Falco 1992), of a point mass in the external shear $`\gamma =(\theta _\mathrm{E}/\theta _I)^2`$ caused by Sgr A\*, where $`\theta _I`$ is the angular distance from the image to Sgr A\*. We first consider events on the brighter member of the unperturbed pair, with unperturbed magnification $`A_+`$ given by equation (2). We will later include the contribution from the fainter images. Our criterion for the detectability of the short microlensing event is that the magnification of this image is increased to at least $`(1+\delta )A_+`$. If $`\xi `$ is the axis joining Sgr A\* and the cluster black hole, and $`\eta `$ the perpendicular axis, we find that the contours of constant $`\delta `$ in the source plane have lengths along the $`(\xi ,\eta )`$ axes of

$$L_\xi =\frac{2(2\gamma \lambda +1)}{\sqrt{\lambda \gamma }}\sqrt{q}R_0\theta _\mathrm{E},L_\eta =\frac{2(2\gamma +\lambda 1)}{\sqrt{\lambda +\gamma }}\sqrt{q}R_0\theta _\mathrm{E},$$
(8)
where

$$\lambda =\left(1\frac{1}{(1+\delta )A_+}\right)^{1/2}.$$
(9)
We first consider the case $`\lambda =1`$, which corresponds to requiring a caustic crossing (i.e., $`\delta =\mathrm{}`$).

To compute the rate of events, we notice first that the surface density of caustics in the source plane is $`\mathrm{\Sigma }_{}/(1\gamma ^2)`$, and the velocity dispersion of these caustics is anisotropic. To render the calculation more transparent, it is convenient to make a linear transformation of the source plane to $`\xi ^{}=\xi /(1+\gamma )`$, and $`\eta ^{}=\eta /(1\gamma )`$ (this transformation would be locally equivalent to the lens plane in the absence of the perturbing black hole). In this transformed source plane, the surface density and velocity dispersion of the caustics are the same as the surface density and velocity dispersion of the black holes in the lens plane, and the dimensions of contours of constant $`\delta `$ are modified to $`L_\xi ^{}=L_\xi /(1+\gamma )`$, $`L_\eta ^{}=L_\eta /(1\gamma )`$.

The rate of events for a given unperturbed image is just the product $`\omega =\mathrm{\Sigma }_{}\sigma _p\overline{L}^{}`$, where $`\overline{L}^{}`$ is the average length of the $`\delta `$ contour over all possible directions of motion of the black hole, and where $`\mathrm{\Sigma }_{}`$ and $`\sigma _p`$ are evaluated at the projected radius of the brighter unperturbed image, $`b=\gamma ^{1/2}R_0\theta _\mathrm{E}`$. In the case $`\delta =\mathrm{}`$, $`\overline{L}^{}`$ can be evaluated by noticing that, because the shape of the caustic is always concave between cusps, the cross section for any angle of motion is determined solely by the position of the four cusps. If $`\alpha `$ is the angle of the motion relative to the $`\xi ^{}`$ axis, the cross section is $`L_\xi ^{}\mathrm{cos}\alpha `$ for $`\alpha <\alpha _c`$, and $`L_\eta ^{}\mathrm{sin}\alpha `$ for $`\alpha >\alpha _c`$, where $`\mathrm{tan}\alpha _c=L_\xi ^{}/L_\eta ^{}`$. Hence,

$$\overline{L}^{}=\frac{2}{\pi }\left(_0^{\alpha _c}L_\xi ^{}\mathrm{cos}\alpha d\alpha +_{\alpha _c}^{\pi /2}L_\eta ^{}\mathrm{sin}\alpha d\alpha \right)=\frac{2}{\pi }\sqrt{L_\xi ^{}^2+L_\eta ^{}^2}=\frac{8\sqrt{2}\gamma }{\pi (1\gamma ^2)}\sqrt{q}R_0\theta _\mathrm{E}.$$
(10)
This yields an event rate

$$\omega =1.2\times 10^2\frac{\gamma ^{13/8}}{1\gamma ^2}\left(\frac{\theta _\mathrm{E}}{1^{\prime \prime }}\right)^{1/4}\mathrm{yr}^1.$$
(11)
For a bulge star at $`D_{ls}`$=500 pc (i.e., $`\theta _\mathrm{E}0.^{\prime \prime }4`$), a shear of $`\gamma `$=0.6 (i.e., impact parameter $`u`$=0.52, $`A_+`$=1.56), this implies approximately 0.01 microlensing events per year on the brighter image. If a very highly magnified pair of images is found, the rate of events is enhanced. For example, for $`\gamma =0.97`$, when the brighter image has an unperturbed magnification of 17, the rate is enhanced to $`0.25`$ events per year (an event like this would last for 2 months, while the total Sgr A\* event has an Einstein radius crossing time of 100 years).

We can now compute the rate of events as a function of $`\gamma `$, by multiplying the mean number of images lensed by Sgr A\* (which is shown as the solid lines in Figure 2) times the event rate on a given image from equation (11). The result is shown as the dashed line in Figure 2. The cumulative event rate is shown in the left hand panel of Figure 3 as the dashed curve. A large fraction of the mean rate of events occur on high magnification images. The mean rate of events (integrated over $`\gamma `$) is (0.012, 0.021, 0.034) yr-1, for $`K_{thr}`$=(21, 22, 23), respectively. However, the actual expected rate depends strongly on whether images of high $`\gamma `$ (lensed by Sgr A\*) are found. For example, the expected number of lensed images for $`K_{thr}=23`$ is 8, of which an average of 1 has $`\gamma >0.7`$, and two thirds of the stellar black hole events are contributed by images with $`\gamma >0.7`$.

EDITOR: PLEASE PLACE FIG. 3 HERE

So far, we have calculated only the rate of caustic crossing microlensing events. In fact, many events can be detected that do not cross the caustic, although as we discuss in § 4, the interpretation of these may be more difficult. The precise requirement for detection will depend on the precision with which the flux from these faint images could be monitored. For illustration, the dotted line in Figure 4 shows the rate of events $`\mathrm{\Gamma }(\gamma )`$ for $`\delta =1`$ (i.e., when the unperturbed image is required to be magnified by a factor of at least 2 relative to its magnification due to Sgr A\* only), compared to $`\delta =\mathrm{}`$, for $`K_{thr}=23`$. The total rates are almost doubled, to (0.022, 0.038, 0.062) yr-1, for $`K_{thr}`$=(21, 22, 23).

EDITOR: PLEASE PLACE FIG. 4 HERE

The characteristic timescale of the events is $`\mathrm{\Delta }t(0.5L_\xi ^{}L_\eta ^{})/(2\overline{L}^{}\sigma _p)`$, so for caustic crossing we obtain

$$\mathrm{\Delta }t\mathrm{\hspace{0.17em}68}\frac{\gamma ^{3/4}}{(1\gamma ^2)^{1/2}}\left(\frac{\theta _\mathrm{E}}{1^{\prime \prime }}\right)^{3/2}\left(\frac{m_{\mathrm{bh}}}{7M_{}}\right)^{1/2}\mathrm{days}.$$
(12)
With $`\gamma =0.6`$ and $`\theta _\mathrm{E}0.^{\prime \prime }4`$, this gives an event duration of $``$ 2 weeks. High magnification events last longer, taking $``$ 2 months to complete a $`\gamma `$ = 0.97 event.

The Chang-Refsdal approximation used here is potentially subject to severe problems when approaching the limit of very high magnifications ($`\gamma `$ 1). This is because there is a point where the caustics become so large that they begin to overlap, so that we reach the “optically thick” lensing regime in which several cluster black holes are significantly affecting the magnification of the unperturbed image at the same time. Also the caustics weaken in this regime, so that when the finite size of the source is taken into account, the caustic crossing may be difficult to detect. We estimate this to happen at $`\gamma `$ 0.98 (at which $`\omega \mathrm{\Delta }t`$ 0.1). The vertical dotted line in the left hand panel of Figure 3 marks this point, beyond which the contribution to the rate is only $``$ 8% of the total. While images of background sources highly magnified by Sgr A\* are easier to identify, the interpretation of microlensing events on such images gets complicated because of the merging of separated caustics. Hence it is desirable to wait for the identification of a lensed image pair and then, if the corresponding shear is in this regime, work the actual case through more carefully.

In our calculation of the rate of events we have so far considered only the brighter image of each pair of stars lensed by Sgr A\*. Figure 2 shows that high magnification pairs, though rare, dominate the rate of microlensing events. One can see from Figure 3 that approximately 50% of the total rate comes from images with $`\gamma >0.8`$, for which the ratio of their magnifications to that of their corresponding fainter images is $`=1/\gamma ^2<`$ 1.56. Thus, the events on the fainter image should be of comparable importance. The precise calculation of the cross section for the fainter images is more difficult because the caustics have a different morphology for $`\gamma >1`$ (two triangles) than for $`\gamma <1`$ (one quadrilateral). However, for $`\gamma `$ 1 (which is of relevance here), the combined cross section of the two triangles is very well approximated by that of a single quadrilateral with total extent equal to that of the two triangles (see Schneider, Ehlers, and Falco, 1992, p. 259). We therefore calculate the rate using this approximation and find, for events on the fainter images, (0.008, 0.015, 0.024) yr-1, for $`K_{thr}`$=(21, 22, 23) respectively. We show the result for $`K_{thr}`$=23 in the right panel of Figure 3.

## 4 Measuring the Black Hole Masses

The stellar black holes have masses much smaller than that of Sgr A\*, and so are formally identical to planetary lenses. In the case of planetary systems, the orbital velocity of the planet is usually negligible compared to the relative velocity of the lens and the source, and so the mass ratio can be determined from the lightcurve alone by measuring the ratio of timescales of the planetary perturbation and the entire event (Gould & Loeb 1992). However, in the present case the orbiting black holes have speeds that are the same order or larger than the sources being lensed.

It is nevertheless often possible to recover the black-hole mass. For caustic-crossing events, this can be done just from photometry. In principle, the black-hole mass can also be recovered astrometrically, both for caustic-crossing and non-caustic crossing events. However, for non-caustic crossers, this determination will prove difficult in practice.

First, note that the normalized lens-source separation, $`u`$, can be determined either from the flux ratio $``$ of the two images, $`u=^{1/4}^{1/4}`$, or from the measured fractional offset $`\mathrm{\Delta }(\theta _{I+}+\theta _I)/(\theta _{I+}\theta _I)`$ of Sgr A\* from the midpoint of the two images, $`u=2(1/\mathrm{\Delta }1)^{1/2}`$. One can then determine the Einstein radius, $`\theta _\mathrm{E}=(\theta _{I+}\theta _I)/(^{1/4}+^{1/4})`$, or $`\theta _\mathrm{E}=\sqrt{\mathrm{\Delta }^1\mathrm{\Delta }}(\theta _{I+}\theta _I)/2`$. From the known mass of Sgr A\*, this then determines the distance to the source. Next, the shear $`\gamma =^{1/2}`$ or $`\gamma =(1\mathrm{\Delta })/(1+\mathrm{\Delta })`$ determines the geometry of the Chang-Refsdal lens, up to an overall scale factor $`q^{1/2}`$ (proportional to the size of the caustic). The source speed is known from the proper motion of the major image across the sky, thus, the only two unknowns are the velocity of the lens (which determines how fast the caustic moves over the source), and the size of the caustic, related to the mass of the lens. Measuring the mass of the lens is the crucial step required to prove that a microlensing event is caused by a stellar black hole.

If the source passes through the caustic, then its trajectory can be determined from the photometric light curve. This will be much easier for black-hole caustics than for caustics that have been analyzed in binary-lens events to date (e.g., Afonso et al. 2000), because, as mentioned above, the geometry of the caustic is already known up to a scale factor $`q^{1/2}`$. The ratio of the angular size of the caustic to the angular radius of the source can then be determined from the duration of the caustic crossing (e.g., Afonso et al. 2000; Albrow et al. 1999, 2000, 2001). If the dereddened color and magnitude of the source is measured (e.g., from $`JHK`$ photometry), then the angular size of the source can be determined from the color/surface-brightness relation (e.g., van Belle 1999). Even with just $`HK`$ photometry, a good estimate can be made because, for fixed apparent color and magnitude, the inferred source size depends only weakly on the reddening. It may not be possible to obtain $`H`$ photometry for these very faint stars; however, the sources at the faint magnitudes at which we expect to find lenses should be main-sequence stars, and since their distance will be known, it should be possible to estimate their angular size even with only the $`K`$ magnitude. Finally, since $`\gamma `$ is known, the ratio of the angular size of the caustic to $`\theta _\mathrm{E}`$ immediately gives the mass ratio, $`q`$.

Astrometry provides an independent method to determine $`q`$ for both caustic and non-caustic crossing events. For fixed source trajectory through this geometry, the astrometric deviation is proportional to $`q\theta _\mathrm{E}`$. Hence, if this trajectory were known, then measurement of the astrometric deviation would yield $`q`$.

As discussed above, if the source passes through the caustic, then the trajectory can be easily determined from the photometric light curve alone. However, if the source passes outside a cusp, the photometric light curve is potentially subject to two interpretations: the approached cusp could be along the Sgr-A\*/black-hole axis, or perpendicular to it. These two cases are nevertheless easily resolved astrometrically since the two astrometric deviations are at right angles to one another. Once it is resolved, one knows from the height of the photometric peak of the deviation, how close the source was to the cusp when it crossed the cusp axis. The astrometric deviation at this point then gives $`q`$.

For caustic-crossing events the astrometric deviation is of order $`q\theta _\mathrm{E}1.5\mathrm{mas}(\theta _\mathrm{E}/1^{\prime \prime })`$. Recall that just to resolve the imaged stars requires resolution $`0.^{\prime \prime }1`$, so centroiding the images to sub-mas levels should be challenging but perhaps feasible. However, in the limit of $`\gamma 1`$ (which dominates the expected distribution of lenses shown in Fig. 2), the maximum astrometric deviation is $`q\theta _\mathrm{E}/\sqrt{8}`$. This factor $`3`$ reduction relative to the caustic-crossing case could render an already difficult measurement impossible.

## 5 Discussion

We have shown that a pair of lensed images from a background bulge star is likely to be found by the time stars are imaged down to $`K=21`$ within an arc second of Sgr A\*, and about 8 pairs are expected if $`K=23`$ is reached. These images will need to be distinguished from the much more numerous stars in the vicinity of Sgr A\* by finding a pair of images with the correct relations between magnifications, positions and proper motions expected for a point mass lens.

The detection of these lenses would show that Sgr A\* is concentrated within a radius $`1^{\prime \prime }`$, but this has already been demonstrated at much smaller radii by the direct measurement of stellar accelerations (Ghez et al. 2000). A much more interesting application would be to test the predicted presence of a cluster of stellar black holes around Sgr A\*. Unfortunately, we find that these events should be quite rare: only about one caustic-crossing event per century for every lensed image that is monitored. However, this rate would be enhanced if a pair of highly magnified images were found.

If an event is detected toward the black-hole cluster, it need not necessarily be due to a black hole: there will also be events in this direction caused by ordinary stars around the black-hole cluster. Assuming a core radius of $`r_c=0.7`$pc for the old population of low-mass stars (caused by scatterings from the cluster black holes), the surface mass density of these stars is a factor $`(R_0\theta _\mathrm{E}/r_c)^{3/4}/0.180.45(\theta /0.^{\prime \prime }5)^{3/4}`$ smaller than that of the black holes. The duration of these events due to old stars would be similar to the ones from the cluster black holes, since the lower masses are roughly compensated by the lower velocity dispersion. However, as discussed in § 4, they could be distinguished by photometric monitoring of a caustic crossing and/or astrometrically.

Alexander & Loeb (2001) have also investigated microlensing by stellar objects near Sgr A\*. In their case, they consider background disk stars as sources (whereas we have considered bulge stars), and they assume that a population of $`1M_{}`$ stars surrounds Sgr A\*, with a density profile $`\rho r^{3/2}`$. They discuss the increased likelihood to observe a star with high magnification when considering the microlensing by stellar objects near the Einstein radius of Sgr A\*.

We note that more microlensing events by cluster black holes might be found by monitoring to the same depth all the stars over the entire area of the black hole cluster, within $`20^{\prime \prime }`$ of Sgr A\*. In this case, we would not know a priori which of the source stars are at a large distance behind the GC, and the magnification by Sgr A\* would be negligible. The events from the cluster black holes would tend to have Einstein timescales $`t_\mathrm{E}`$ that were $`(m_{\mathrm{bh}}/\overline{m})^{1/2}6`$ times longer than those of ordinary bulge events (since, far away from Sgr A\*, the velocities of the black holes are similar to those of other bulge stars). They could not be unambiguously distinguished on the basis of timescales alone because the full-width at half-maximum of the mass estimate is almost a factor 100 (Gould 2000). However, since most of this width is due to the large dispersion in proper motions $`\mu `$, it could largely be removed by measuring the astrometric deviation, which yields the Einstein radius $`\theta _\mathrm{E}`$, and so $`\mu =\theta _\mathrm{E}/t_\mathrm{E}`$. Since the surface density of black holes is $`\mathrm{\Sigma }_{}\theta ^{3/4}`$, and their velocity dispersion $`\sigma \theta ^{1/2}`$, the number of microlensing events they produce within $`\theta `$ is proportional to $`\theta ^{3/4}`$, so there should be about 10 times more events from the entire cluster, within $`20^{\prime \prime }`$, than events that are affected by the magnification of Sgr A\*.

Finally, we point out a very interesting additional application of the lensed pairs that we predict should be found at any detection limit: they are potentially powerful probes of the extinction immediately behind the GC, which is the difference between the extinction toward the source, and the extinction toward GC sources along the same line of sight as the images. As we discuss immediately below, the former can be determined by obtaining multi-color photometry of both images and spectroscopy of the brighter one. The latter can be found from the distribution of colors and magnitudes of sources along lines of sight neighboring the images, the great majority of which lie within $``$ 1 pc of the GC. Recall from § 4, that $`\theta _\mathrm{E}`$ can be determined from the measured image positions, which implies that $`D_{ls}`$, the source distance behind the GC, is known from equation (4).

To accurately measure the extinction to the source, its intrinsic color must be determined. This can best be done by spectroscopy of the brighter image. A large fraction of the lensed sources have small $`\gamma `$ (see Fig. 2), and so consist of a luminous source whose brighter image is weakly magnified, and whose fainter image is heavily demagnified. Hence the brighter image must have $`KK_{\mathrm{thr}}+5\mathrm{log}\gamma `$. Thus, these low-$`\gamma `$ image pairs, which contribute almost nothing to the probability of detecting cluster black holes, are the best probes of extinction. See Figure 1 for the overall distribution of brighter images. For cases where the brighter image is sufficiently faint, spectroscopy will no longer be possible, and it will be necessary to determine the intrinsic color from multi-color photometry. This will be less accurate, but probably still useful. Of course, once the intrinsic color of the source is known from measurements of the brighter image, extinction can be measured along both lines of sight to the source, by measuring the apparent colors of both images.

JC thanks Scott Gaudi for useful discussions and insights. Work by AG was supported in part by grant AST 97-27520 from the NSF, and in part by a grant from Le Ministère de L’Éducation Nationale de la Recherche et de la Technologie.


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# Simulation of polysilane and polysilyne formation and structure

## I Introduction

The electronic and optical properties of silicon-based materials are strongly related to the structure of the silicon skeleton and the size and surface properties of the materials . Crystalline silicon, which consists of a three-dimensional silicon framework, is an indirect semi-conductor with a band gap of around 1.10 eV. In other forms of three-dimensional silicon, such as nano-crystalline and porous silicon the band gap is somewhat larger and quasi-indirect, so that rather efficient photo- and electroluminescence have been observed. In contrast, one-dimensional polysilanes (-SiR2-)n, which are linear polymers consisting of a backbone of silicon atoms to which two organic side groups R are bonded  exhibit well-defined, intense absorption and emission bands in the UV spectral region. An interesting aspect of the electronic spectra of polysilanes is that both in the solid state and in solution they are often strongly temperature dependent. This thermochromism finds its origin in conformational changes of the silicon backbone, which is said to be $`\sigma `$-conjugated. Polysilanes are usually synthesized by polymerization of SiR2Cl2 monomers, employing alkali metals as coupling agent. The heterogeneous polymerization process is rather complicated, but is proposed to involve both silyl radicals and silyl anions as reactive intermediates . It is noteworthy that in the alkali metal-mediated polymerization there is a tendency to form cyclic oligosilane oligomers.

Organic side chain appended silicon-based materials with a higher dimensionality than polysilanes can be obtained by polymerization of trichlorosilanes RSiCl3 . This yields so-called polysilynes, in which each silicon atom is bonded to three other silicon atoms and to one organic side group R. Polysilynes exhibit a broad indirect semiconductor-like absorption which tails into the visible region . The fluorescence, emanating from trapped excitons, is situated in the visible region and has a broad appearance. Hybrid polysilane/polysilyne networks, obtained by polymerization of a mixture of dichloro- and trichlorosilanes, have also been reported . These kind of polymers can be viewed as linear polysilanes in which SiR branching points are incorporated. In hybrid polysilane/polysilyne networks the photophysical properties of polysilanes and polysilynes are more or less combined.

Since their discovery, the structure of polysilynes and hybrid polysilane/polysilyne networks has been the subject of debate. Polysilynes were initially assumed to consist of a rigid network of interconnected ring-like structures , but it was also argued that they form essentially two-dimensional sheetlike networks . According to another point of view it was reasoned that the growth of a polysilyne preferably occurs at the termini of the polymer chain, which leads to a hyperbranched, dendritic morphology . Cleij et al. used PM3 calculations on silyl radicals and silyl anions to show that chain propagation preferentially occurs at the termini of oligo- and polymers and is more likely to occur than branching . It furthermore appeared that formation of silicon ring structures is also an aspect to take into account. Hence, the PM3 calculations led to the idea that polysilynes possess a predominant one-dimensional structure with small branches and incorporated rings.

A number of experimental observations also indicates that polysilynes and hybrid polysilanes/polysilynes can be viewed as essentially linear structures. For a series of $`n`$-hexyl substituted hybrid polysilyne/polysilane networks thermochromism (both in the solid state and in solution), fluorescence and a degree of exciton delocalization were observed which resembled the properties of linear polysilanes . Even more surprising, for a polysilyne with oligo(oxyethylene) side chains in aqueous environment thermoresponsive behavior very similar to that of linear polysilanes was found . This thermoresponsive behavior has to originate from folding and unfolding processes of the silicon framework. These results imply that the silicon backbone of polysilynes and hybrid polysilyne/polysilanes are to a certain extent flexible and behave much like one-dimensional systems. Similar conclusions can be drawn from the photophysical properties of well-defined oligosilane dendrimers .

In this contribution, we present computer simulations of the formation of polysilane, hybrid polysilane-polysilyne networks and polysilynes, and study the properties of the resulting networks. There are three essential characteristics that we included in these simulations: 1) the starting point is a random mixture without any polymerization; 2) monomers diffuse, and when they meet they can form stable bonds; 3) conglomerations of bonded monomers are not stationary and rigid, but they show some diffusion and flexibility. More specifically, in our simulations we implemented the time evolution by means of Monte Carlo dynamics (since the dynamics is overdamped because of the solvent), and the elastic properties of conglomerations were described by an empirical interaction potential featuring bond-stretching and bond-bending, with parameters chosen to match experimental properties of crystalline Si. It is anticipated that a thorough knowledge of the structure of polysilanes and polysilynes gives more insight in the properties of these silicon-based materials.

## II Model of polysilane and polysilyne

The simulations are started without any trace of polymer present. The only bonds initially present in the system are therefore the internal Si-R bonds shown in Fig. 1. However, in the course of the simulation, as monomers react with each other, Si-Si bonds also form. In these simulations, both the silicon atoms and the alkyl groups are treated as hard spheres with radii $`r_S`$ and $`r_R`$, respectively, see Fig. 1. In the ground state, the Si-R distance is set to $`r_{RS}`$ and the R-Si-R bond angle to the tetrahedral angle $`\mathrm{\Theta }_0`$, with $`\mathrm{cos}(\mathrm{\Theta }_0)=1/3`$. During the simulation, as the monomers diffuse and react, distances and angles are allowed to fluctuate around their ground state values.

In the model, all non-bonded particles interact according to hard-sphere potentials. Bonded particles interact according to the Keating potential , which describes the stiffness of the network with respect to bond-length and bond-angle distortions. This potential requires an explicit list of all bonds, and is given by

$`V`$ $`=`$ $`{\displaystyle \frac{3\alpha }{16}}{\displaystyle \underset{ij}{}}{\displaystyle \frac{1}{d_{ij}^2}}\left(𝐫_{ij}𝐫_{ij}d_{ij}^2\right)^2`$ (2)
$`+{\displaystyle \frac{3\beta }{8}}{\displaystyle \underset{jik}{}}{\displaystyle \frac{1}{d_{ij}d_{ik}}}\left(𝐫_{ij}𝐫_{ik}+{\displaystyle \frac{1}{3}}d_{ij}d_{ik}\right)^2,`$
where the summation runs over all pairs and triples in the system; $`\alpha `$ and $`\beta `$ are the bond-stretching and bond-bending force constants, respectively; $`𝐫_{ij}`$ is the vector pointing from particle $`i`$ to particle $`j`$ and $`d_{ij}`$ is the ground-state distance between particles $`i`$ and $`j`$; if these are both silicon atoms, $`d_{ij}`$ equals $`r_{SS}`$, otherwise one particle is a silicon atom and the other an alkyl fragment, and $`d_{ij}`$ equals the equilibrium Si-R distance $`r_{RS}`$ in that case. The values for the parameters used in the simulation are listed in Table I.

## III simulation dynamics

The simulation starts with a configuration of $`n_2`$ SiR2 and $`n_3`$ SiR monomers, placed at random positions and with random orientations in a periodic box, under the constraint of the hard-sphere interactions. The size of the box is chosen such that the particle density equals $`2.010^4`$ monomers per Å3, matching the experimental conditions where typically 20 mmol of monomer is put into a reaction volume of 60 ml . The nature of the dynamics is two-fold: monomer diffusion and reactions between monomers. We simulate this with the approach of rare-event dynamics . In this approach, the two types of events are monomer displacements, which occur with a rate $`r_1`$, or bond formation between two silicon atoms, which occur with a rate $`r_2`$. This reaction can only occur when (1) both Si atoms are not saturated, i.e., they have less than four bonds to either alkyl-groups or other silicon atoms, (2) the silicon atoms are separated less than a cut-off distance $`r_c`$, and (3) the silicon atoms are not mutually bonded already. We continue to simulate until reactions become rare. This occurs when approximately 80% of all possible Si-Si bonds have formed. We then investigate the structure of the final network.

When concentrating on the final structure, the overall scaling of the rates $`r_1`$ and $`r_2`$ is irrelevant, since it only affects the time scale of the simulation. The networks presented here were generated using $`r_1:r_2=5:1`$. To the best of our knowledge, no experimental data on the reaction rates $`r_1`$ and $`r_2`$ are reported. However, we have established that the networks are insensitive to the ratio of rates. For $`r_1:r_2=1:2`$ and $`1:10`$, we obtained similar results.

We recall that polysilanes are formed by silicon atoms bonded to two alkyl groups, and polysilynes by silicon atoms bonded to one alkyl group. Therefore, a system consisting of $`n_2`$ SiR2 and $`n_3`$ SiR monomers is represented by a total number of $`N3n_2+2n_3`$ locations in three-dimensional space. We denote the total number of pairs of silicon atoms that are able to react as $`P`$, a quantity that varies during the simulation. In terms of $`N`$ and $`P`$, the total diffusion rate $`R_1`$ can be written as $`R_1=r_1N`$, the total reaction rate $`R_2`$ as $`R_2=r_2P`$, and the total rate of events as $`R_1+R_2`$. Events are selected one-at-a-time. To each event, a time-increment of $`\mathrm{\Delta }t=1/(R_1+R_2)`$ is attributed. The likelihood that this event is a diffusion event or a reaction event, is equal to $`R_1\mathrm{\Delta }t`$ and $`R_2\mathrm{\Delta }t`$, respectively.

To describe the diffusion process, we introduce the following event:

1. We select randomly one silicon atom or alkyl group.
2. For this silicon atom or alkyl group, a displacement is proposed, drawn randomly from within a sphere with radius $`r_m`$.
3. If the hard-sphere constraints are violated, the proposed displacement is rejected. Otherwise, the displacement is accepted with the Metropolis acceptance probability

$$P_m=\mathrm{min}[1,\mathrm{exp}\left(\frac{E_bE_f}{k_bT}\right)],$$
(3)
where $`k_b`$ is the Boltzmann constant, $`T`$ is the temperature, and $`E_b`$ and $`E_f`$ are the total (Keating) energies of the system before and after the random displacement.

Since we displace single silicon atoms and alkyl groups, the above procedure also allows for the vibration and rotation of monomers.

To describe reactions in the simulation, we introduce the following reaction event:

1. We select randomly one of the $`P`$ pairs of silicon atoms able to react.
2. A bond is placed between the two silicon atoms constituting the selected pair.

## IV Results

Polysilane networks, polysilyne networks and hybrid polysilane-polysilyne networks are obtained using the simulation method described above. Each system contains a total of 1000 monomers. To characterize the structure of these networks, we proceed as follows. First, we identify clusters, defined as a group of connected monomers. For each cluster, we calculate its genus $`g`$ given by $`g=1+en`$, where $`e`$ is the number of Si-Si bonds in the cluster and $`n`$ the number of silicon atoms in the cluster. The genus helps to identify the topology of the cluster: it measures the number of bonds that can be cut before the cluster loses its connectivity. For example, if $`g=0`$, the cluster is a chain of connected monomers, i.e. a polymer, and if $`g=1`$, the cluster is a ring, possibly with a number of side-chains attached. Networks with high values of $`g`$ have a complicated topology.

### A Polysilane

We performed one simulation containing 1000 SiR2 and no SiR fragments at a density of $`2.010^4`$ monomers per Å3. The final network is shown in Fig. 2; 86.9% of all possible Si-Si bonds are formed.

Since silane is bifunctional, only two types of structure exist in this case: chains (polymers) with $`g=0`$ and rings with $`g=1`$. The network consists of 228 separate clusters, ranging in size from one up to twelve silicon atoms. Of these clusters, 131 are chains, the remainder are rings. Polymer length and ring size statistics are shown in Fig. 3. In our simulation, 46.8% of the silane monomers form linear structures; a substantial fraction of 53.2% of the monomers is found in rings. For this system, the Si-R and the Si-Si bond lengths are $`2.10\pm 0.07`$ Å and $`2.32\pm 0.08`$ Å. The R-Si-R and Si-Si-Si bond angles are $`107.0\pm 5.1`$ and $`109.7\pm 7.9`$ degrees, respectively.

To study the effect of the monomer density, an additional polysilane is simulated at an increased density of $`5.010^3`$ monomers per Å3. This network is shown in Fig. 4; 92.3% of all Si-Si bonds are formed. In this case, the system contains 104 separate clusters, ranging in size from two up to 36 silicon atoms. Of these clusters, 77 are incorporated in linear structures, the remainder form rings. Fig. 5 shows the polymer length and ring size distributions. In this simulation, 84.2% of the silane fragments form linear structures; the remainder form rings. For this system, the Si-R and the Si-Si bond lengths are $`2.09\pm 0.07`$ Å and $`2.32\pm 0.08`$ Å. The R-Si-R and Si-Si-Si bond angles are $`107.2\pm 5.0`$ and $`111.1\pm 6.7`$ degrees, respectively.

### B Polysilyne

We also performed one simulation involving 1000 SiR monomers, no SiR2 monomers being present at a density of $`2.010^4`$ monomer fragments per Å3. The final network is shown in Fig. 6; 77.9% of all possible Si-Si bonds were formed. Since silyne is trifunctional, the genus of the structures can now reach large values. The final network consists of 96 separate clusters, ranging in size from two up to 29 monomers. Fig. 7 shows a histogram of the cluster sizes. Of these clusters, only three are chains, 31 possess a monocyclic structure and the remaining are structures with $`g>1`$. Fig 7b shows a histogram of the genus numbers. The structure is not dendritic: by far the largest fraction of monomers are part of rings; the fraction of monomers in chains or side-chains is 5.6% only. Moreover, the chains and side-chains are short, consisting at most of three monomers. For this network, the Si-R and the Si-Si bond lengths are $`2.09\pm 0.08`$ Å and $`2.33\pm 0.09`$ Å, respectively. The Si-Si-Si bond angle is $`106.7\pm 10.0`$ degrees.

To study the effect of the monomer density, an additional silyne network is generated at an increased density of $`8.010^3`$ monomers per Å3. This network is shown in Fig. 8. In this case, 88.8% of all possible Si-Si bonds are formed. All monomers form one large cluster with a genus of 333. The structure consists mostly of connected rings; 94.4% of the monomers are part of rings. The ring statistics are shown in Fig. 9.

### C Hybrid silane/silyne networks

We also performed simulations of hybrid silane/silyne networks, either rich in silylene units (containing 800 SiR2 and 200 SiR monomers) or rich in branching points (containing 200 SiR2 and 800 SiR monomers). The density was $`2.010^4`$ monomers per Å3. For both networks, approximately 80% of the possible Si-Si bonds are formed. The SiR2-rich network consists of 175 separate clusters, ranging in size from one up to 17 monomers. In Fig. 10a, a histogram of the cluster sizes is shown. Of these clusters, 60 are linear structures, 98 are rings, the rest are structures with $`g>1`$. See Fig. 10b for a histogram of the genus numbers found. For this network, the typical chain length ranges from two to four monomers; rings consist typically of five to six silicon atoms.

The silyne-rich network consists of 108 separate clusters, ranging in size from one up to 37 monomers. In Fig. 11a, we show a histogram of the cluster sizes found. Of these clusters, 17 are linear structures, 31 are rings, the rest are structures with $`g>1`$. See Fig. 11b for a histogram of the genus numbers found. For this network, the typical chain length is two monomers; rings typically contain five to six silicon atoms.

Both networks show structures that are not dendritic. For the silane-rich network, 31.8% of the monomers form chains. For the silyne-rich network, this fraction is 11.6%. Most of the monomers are incorporated in rings.

## V Discussion and Conclusion

The Wurtz-type polymerization of dichlorodialkylsilanes and trichloroalkylsilanes is a complex process . The polymerization proceeds by a chain growth process at the alkali metal surface, which plays an essential role in the formation of polymers of high molecular weight. This is for instance indicated by the fact that employment of homogeneous coupling agents leads to formation of only oligomeric materials . Which products actually are obtained also depends on parameters as the nature of the alkali metal, the solvent and the type of organic side chain. Moreover, after the initial stages of the formation of linear polymers, secondary reactions including depolymerization, backbiting by silyl anions and redistribution of chain lengths are known to occur . For polysilynes, secondary reactions such as ring opening reactions (by analogy with spirosilanes, see Ref. ), ring-size redistribution and coupling to linear moieties may be of interest. It is a virtually impossible task to perform a simulation of a Wurtz-type polymerization at a metal surface, hereby also taking all these contributing factors into account. Nevertheless, as the approach we used led to results which adequately reflect experimental findings, we believe that our results are sound and provide insight into the structure and properties of polysilanes, polysilynes and hybrid polysilane/polysilyne networks.

For polysilane, for instance, the simulations adequately predict the effect of the monomer density on the nature of the silicon compounds formed. At low density, the system has a strong tendency to form five- and six-membered rings, see Fig. 3. This finding is in accordance with the experimental observation that formation of cyclic silicon-based compounds is favored by slow addition of the monomer to the alkali metal, i.e. by maintaining a low monomer concentration . The ring size distribution shown in Fig. 3, which indicates that five-membered rings are formed in excess, is in agreement with the experimental distribution such as obtained upon reaction of a dialkyldichlorosilane under kinetic control . It is noteworthy that in an equilibrium distribution, which arises from redistribution of the kinetic mixture upon use of excess alkali metal, the six-membered ring dominates. As expected, the amount of long linear fragments increases strongly when the monomer density is increased, see Fig. 5. At this higher concentration five- and six-membered rings are formed in equal amounts. Furthermore, the length of the linear fragments is rather moderate, which may support the idea that the presence of an alkali metal surface is essential for the formation of high molecular weight polymers .

For the polysilyne, the simulations also predict the formation of cyclic structures, see Figs. 6-9. At low concentration virtually all monomers are incorporated into rings. Notwithstanding that monocyclic systems are formed in the largest amount, the number of mutually bonded rings is already considerable. At high monomer density, a very complex network of genus 333 is obtained. Of the monomers, 94.4% is incorporated in rings, which mainly contain five or six silicon atoms. Thus, whereas in the linear case a higher concentration leads to a larger amount of linear structures, for the polysilynes the silicon atoms are still virtually exclusively found in cyclic structures. A few linear fragments are however also present. The simulated structure is in close agreement with the characteristics of the material that was isolated after the first stage of a polymerization of trichloroalkylsilanes . Our simulations indicate that the structure of polysilynes can be viewed as a network of silicon atoms comprising fused cyclic structures and cyclic structures mutually connected by a single Si-Si bond. There is neither indication of formation of a regular sheetlike arrangement of silicon atoms  nor of a dendritic structure , at least in our simulations where there is no difference in reactivity between Si-SiCl-Si groups and terminal SiCl groups.

The results obtained for the hybrid polysilane / polysilyne networks do not substantially differ from those obtained for the linear or fully branched systems. With 20% SiR monomers present, mainly short linear and monocyclic compounds are formed, see Fig. 10. However, the average cluster size is larger than in the linear case, and already some clusters of genus two and three, i.e. bicyclic and tricyclic systems are found. When the number of branching points is increased to 80%, the average cluster size and the genus increase considerably. This demonstrates once again that incorporation of trifunctional (SiR) monomers leads to a structure with interconnected and fused rings. Hence, the results for the hybrid polysilane and polysilyne networks show that this class of materials is built up from cyclic structures interconnected via short linear chains.

An interesting question is to what extent the structure of the polysilyne depicted in Fig. 8 is consistent with the flexibility of polysilynes such as indicated by its thermal properties, i.e. whether the structure allows for conformational changes affecting the degree of $`\sigma `$-conjugation. Although at first sight the network of fused cyclic structures seems to be quite rigid, there are a number of features which suggest a certain degree of flexibility. Firstly, some (short) linear fragments and extended cyclic structures, both of which imply conformational flexibility, are distinguishable in Fig. 8. Secondly, there is also a number of rings which are interconnected by a single Si-Si bond. This should give the possibility for rings to rotate with respect to each other; i.e., the structure depicted in Fig. 8 is not rigid. A third factor which may contribute to the flexibility of the networks is that silicon rings are known to be highly flexible. In this context it is of interest that even in the solid state dodecamethylcyclohexasilane Si6Me$`{}_{1}{}^{}2`$ undergoes a rapid ring inversion . While it is not likely that ring inversions occur for fused ring systems, they might be possible for rings connected to linear chains or connected to other rings by a single Si-Si bond.

Hence, the networks obtained in our simulations are already flexible. However, there are a number of reasons why experimentally prepared polysilynes can even more easily undergo conformational changes. A preferred polymer extension at the termini of the already formed polymer, as discussed above, will enhance chain growth rather than branching. This will have the consequence that polysilynes in reality may contain more linear chains and larger cyclic structures than depicted in Fig. 8. Another factor is the size of the organic side group R. While in the simulations R has the dimensions of a methyl group, much more bulky side groups such as hexyl, isobutyl and phenyl substituents have been used in experimental studies . If bulky side groups are present the network is expected to be less dense and to incorporate more linear fragments than in the present case.

A question left to be answered is whether polysilynes obtained by a Wurtz-type condensation should be regarded as one, two or three-dimensional silicon materials. At first sight, the silicon network in Fig. 8 percolates in three dimensions. However, the description of the simulated polysilyne and hybrid polysilane/polysilyne networks by $`g=1+en`$, which is Euler’s equation for two-dimensional networks , implies that topologically the silicon backbones of these materials are best regarded as two-dimensional systems. This is consistent with the electronic spectra which approach that of an indirect band gap semiconductor .

In summary, we have shown that the formation and structure of polysilanes, polysilynes and hybrid-polysilane/polysilyne networks can be adequately described by a simulation based on rare event dynamics of diffusion and reaction steps. The simulations indicate that ring formation is an important factor for all three types of silicon materials. Insight has been obtained in the conformational flexibility of polysilynes and polysilane/polysilyne materials such as inferred from experimental studies. It is anticipated that simulations can provide an even more comprehensive picture when variation of the size of the organic substituent R and differences in reactivity of different types of Si-Cl functionalities are implemented. This would be the subject of further work.


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# Status of 3𝜈 and 4𝜈 scenarios

## 1 Introduction

At present, the best evidence in favor of $`\nu `$ oscillations comes from the Super-Kamiokande (SK) atmospheric $`\nu `$ experiment , corroborated the MACRO and Soudan2 measurements . The SK data, in general, indicate that (at least) two mass eigenstates (say, $`\nu _j`$ and $`\nu _i`$) are nondegenerate $`(\mathrm{\Delta }_{ji}|m^2(\nu _j)m^2(\nu _i)|>0)`$, and that $`\nu _j`$ is mixed with active flavor states ($`\nu _{e,\mu ,\tau }`$) and, possibly, with a fourth sterile state ($`\nu _s`$),

$$\nu _j=A_e\nu _e+A_\mu \nu _\mu +A_\tau \nu _\tau +A_s\nu _s,$$
(1)
where one has $`|A_\mu |^2O(1/2)`$ from the data and $`|A_e|^2+|A_\mu |^2+|A_\tau |^2+|A_s|^2=1`$ from unitarity.

I briefly review some mixing scenarios relevant for atmospheric $`\nu `$ phenomenology, pointing out also their interplay with solar $`\nu `$’s  and with LSND , as well as some outstanding issues. Such scenarios are parametrized in Table 1, where $`\psi `$, $`\varphi `$, and $`\xi `$ are appropriate neutrino mixing angles $`(s=\mathrm{sin},c=\mathrm{cos})`$, and $`m^2`$ is the relevant atmospheric $`\nu `$ squared mass difference ($`m^2=\mathrm{\Delta }_{ji}`$) in the various cases (see  for details on the $`2\nu `$, $`3\nu `$, and $`4\nu `$ notation).

Assuming $`2\nu `$ mixing, the present atmospheric data  provide us with two solid bounds,

$$2\nu (\mathrm{atm}.):\{\begin{array}{ccc}\hfill \mathrm{log}_{10}\frac{m^2}{\mathrm{eV}^2}& & 2.5\pm 0.3,\\ \hfill \mathrm{sin}^2\psi & & 0.50\pm 0.17,\end{array}$$
(2)
that are not significantly modified  when passing to $`3\nu `$ and $`4\nu `$ scenarios.111It is more appropriate to quote $`\mathrm{sin}^2\theta `$ (or $`\mathrm{tan}^2\theta `$) rather than $`\mathrm{sin}^2\mathrm{𝟐}\theta `$, especially in contexts where physics can be asymmetric in the two octants of a mixing angle $`\theta `$ .

. Outstanding $`2\nu `$ issues: $`(i)`$ Can the $`m^2`$ uncertainty be significantly reduced before future long-baseline projects ? $`(ii)`$ Is $`\nu _{\mu ,\tau }`$ mixing exactly maximal $`(\mathrm{sin}^2\psi =1/2)`$ or not? $`(iii)`$ Besides monotonic $`\mu `$ disappearance, can we also observe one $`\mu `$ disappearance+appearance cycle ?

## 2 $`3\nu `$ mixing

In atmospheric $`\nu `$ phenomenology, the small squared mass difference $`\delta m^2|m_2^2m_1^2|`$ is often neglected. In this case, $`m^2|m_3^2m_{1,2}^2|`$ and an extra angle $`\varphi `$ is needed to describe $`(\nu _e,\nu _3)`$ mixing (see Table 1). Detailed analyses of SK data show that the bounds in Eq. (2) are basically preserved for unconstrained $`\varphi `$ , and that an upper limit can be placed on $`\mathrm{sin}^2\varphi `$. Such limit is significantly strengthened by the CHOOZ reactor results:

$`3\nu `$ $`:`$ $`\mathrm{sin}^2\varphi \stackrel{<}{_{}}0.31(\mathrm{SK}),`$ (3)
$`3\nu `$ $`:`$ $`\mathrm{sin}^2\varphi \stackrel{<}{_{}}0.04(\mathrm{SK}+\mathrm{CHOOZ}).`$ (4)
The bounds (2)–(4) are compatible with all typical solutions to the solar $`\nu `$ problem. Figure 1 presents the current solutions in the $`\nu _{1,2}`$ mass-mixing plane $`(\delta m^2,\mathrm{tan}^2\omega )`$, at fixed values of $`\varphi `$ $`(\omega =\theta _{12})`$. Unfortunately, there is still an embarrassing multiplicity of allowed $`(\delta m^2,\omega )`$ regions . However, such regions typically favor relatively small values of $`\varphi `$, thus providing a nontrivial, independent consistency check of the bounds (3,4) in $`3\nu `$ scenarios.

Outstanding $`3\nu `$ issues: $`(i)`$ Can SK atmospheric data reveal $`\mathrm{sin}^2\varphi 0`$  ? $`(ii)`$ If $`\varphi 0`$, how far can we push the experimental sensitivity to Earth matter effects  and to sign($`\pm m^2`$)  ? $`(iii)`$ Are there subleading effects (e.g., CP violation ) induced by $`\delta m^2`$ on atmospheric $`\nu `$ oscillations (or, conversely, by $`m^2`$ on solar $`\nu `$ oscillations) ? $`(iv)`$ Can the multiplicity of solar $`\nu `$ solutions be reduced in the near future ?

## 3 $`4\nu `$ mixing

Attempts to reconcile all the solar, atmospheric, and LSND pieces of evidence for oscillations require $`4\nu `$ scenarios with one sterile neutrino $`\nu _s`$, and mass spectra of the kind “2+2”  or “1+3” . In the 2+2 case, the atmospheric $`\nu `$ mixing can be approximately described as in the third line of Table 1, involving the usual $`(m^2,\mathrm{sin}^2\psi )`$ parameters plus an additional mixing $`\mathrm{sin}^2\xi `$ . For $`\mathrm{sin}^2\xi =0`$ ($`=1`$), the atmospheric oscillation channel is purely $`\nu _\mu \nu _\tau `$ ($`\nu _\mu \nu _s`$); intermediate values of $`\mathrm{sin}^2\xi `$ correspond instead to mixed active+sterile oscillations. A recent analysis of SK atmospheric results  in the 2+2 scenario shows that the bounds in Eq. (2) are not significantly modified, and that there is room for relatively large values of $`\mathrm{sin}^2\xi `$:

$$4\nu :\mathrm{sin}^2\xi \stackrel{<}{_{}}0.67(\mathrm{SK}\mathrm{atm}.).$$
(5)
This result shows that, although SK  (as well as MACRO ) disfavors pure sterile oscillations $`(\mathrm{sin}^2\xi =1)`$, one could have sizable sterile mixing besides the standard $`(\nu _\mu \nu _\tau )`$ mixing .

Independently, one can study how the usual $`(\delta m^2,\omega )`$ solar $`\nu `$ solutions are modified for generic $`\mathrm{sin}^2\xi `$ in $`4\nu `$ models . It turns out that solar $`\nu `$ data prefer relatively large values of $`\mathrm{sin}^2\xi `$ . One can roughly say that, at present,

$$4\nu :\mathrm{sin}^2\xi \stackrel{>}{_{}}0.3(\mathrm{solar}),$$
(6)
up to variations related to the chosen solution.

Therefore, unlike the $`3\nu `$ case, the $`4\nu `$ case shows some “tension” between atmospheric (5) and solar (6) results—not strong enough, however, to prevent their combination. From (5,6) one might get a possible indication for nonzero $`\nu _s`$ mixing,

$$4\nu :\mathrm{sin}^2\xi 0.5\pm 0.2(\mathrm{solar}+\mathrm{atm}\mathrm{data}),$$
(7)
which favors maximal amplitude of both active and sterile channels in atmospheric and solar $`4\nu `$ oscillations (“fourfold maximal mixing” ).

Outstanding $`4\nu `$ issues: $`(i)`$ $`(i)`$ Will the solar-atmospheric data “tension” be weakened or not by future data? $`(ii)`$ Can we detect matter effects associated to $`\nu _s`$ mixing  ? $`(iii)`$ How can we discriminate the 2+2 and 1+3 spectra  ?

## 4 Conclusions

The bounds from atmospheric $`2\nu `$ oscillations in the $`\nu _\mu \nu _\tau `$ channel \[Eq. (2)\] are robust, and are preserved by $`3\nu `$ and $`4\nu `$ extensions. In $`3\nu `$ scenarios, the SK+CHOOZ data provide a bound \[Eq. (4)\] on the amplitude of $`\nu _e`$ mixing. In $`4\nu `$ scenarios, the solar+atm data are still compatible with nonzero $`\nu _s`$ mixing within present uncertainties \[Eq. (7)\]. Further theoretical and experimental work is needed to nail down the atmospheric $`\nu `$ mixing amplitudes in Table 1, as well as to reduce the multiplicity of solar $`\nu `$ solutions in Fig. 1.