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# Electron energy loss in carbon nanostructures

## I Introduction

Since the discovery of fullerenes,  the collective excitations of these molecules have received considerable attention. The first electron energy loss spectra (EELS) of solid C60 where reported by Saito and coworkers.  Later, EELS has been employed to study fullerenes supported on surfaces,  single-walled fullerenes in the gas phase,  multishell fullerenes,  and other carbon structures of more exotic shapes.  Along with this experimental effort, theoretical studies of the electronic structure and the collective excitations of these molecules have also been carried out.  In particular, Saito and coworkers  noted the strong similarity between loss spectra of fullerenes and graphite, and pointed out that this was due to the fact that the electronic structure of both of these materials consisted of $`\sigma `$ orbitals along the carbon bonds and $`\pi `$ orbitals in the normal direction. This idea has been exploited by Lucas et al.  to describe the response of fullerenes in connection to EELS. They used a continuum model consisting of a classical dielectric sphere that was made of a non-isotropic dielectric function equal to that of graphite. Henrard and Lambin  extended that work by using the discrete-dipole approximation  (DDA), where the fullerenes were considered as a system of coupled point dipoles, and their atomic polarizability tensor was obtained from the dielectric function of graphite via the Clausius-Mossotti relation.

The continuum model  works well for multishell fullerenes, where the thickness of the target can be properly assigned, but this is not the case of single-layer clusters, where the thickness parameter becomes critical while it is not well defined. However, the DDA provides a reasonable description in the latter case.

So far, EELS electrons have been described as classical charged particles, although such an approach presents some disadvantages, connected to the fact that the energy loss spectra depend strongly on the beam position relative to the specific atomic positions of the carbon cluster, and in particular, the loss probability diverges when the beam intersects any of the atomic positions, a fact that derives from the unphysical singularity at the origin of the dipole potential ($`1/r^2`$) used in this approach. This pathological behavior at small distances is connected to unphysically large values of the momentum transfer, which are included implicitly in the classical energy loss theory.  The classical theory is then only justified for relatively distant collisions, where the contribution of large momentum transfer is negligible. Another drawback of a classical description of the probe derives from its inability to account for the momentum transfer dependence of the loss probability, a magnitude which is accessible to EELS theory  and experiments  via the selection of electron scattering angles: momentum-resolved EELS has actually proved to be a useful tool for obtaining optical and electronic properties in many cases.  One more issue related to momentum transfer (in this case with the component parallel to the electron velocity) is the so-called recoil of the electron, which can play a noticeable role at low electron energies like those employed in some experiments with fullerenes in order to avoid damage of the specimen.

In this work, we make use of the self-energy formalism to calculate the energy loss probability within a fully quantum-mechanical description of the electron, while the response of the carbon cluster is expressed in terms of the screened interaction as calculated in the DDA via the atomic polarizability of the carbon atoms. The energy loss probability is obtained as a function of both the lost energy and the electron deflection angle (i.e., the momentum transfer component normal to the electron beam). This solves the problems that come about in a classical description of the electron, as discussed above: divergences in close encounters are avoided in a natural way and the contribution of electron recoil is fully accounted for. For the electron energies under consideration, the initial and final electron states can be described by plane waves. This is a very realistic approach to EELS experiments when a broad beam is employed. Furthermore, when narrow beams of $`0.5`$ nm are used, one can interpret our extended-beam results as spectra averaged over the impact parameter,  which raises the question of the suitability of the dipole potential $`1/r^2`$ near the atoms; nevertheless close-encounter processes correspond to large momentum transfers, and therefore, they contribute little when calculating the spectra of electrons collected with small scattering angle, as it is usually done in the experiments. Notice that for classical electrons the inelastic scattering occurs up to an impact parameter $`bv/\omega `$, where $`v`$ is the electron velocity and $`\omega `$ is the energy loss, so that the broad beam approach is likely to overestimate the weight of low-energy excitations for target sizes comparable to the lateral coherence length of the electron beam.

The screened interaction calculated in Sec. II is actually the Green function of Poisson’s equation in the presence of the sample, and thus, it provides the response of the fullerene to any arbitrary external field. When we apply this theory to simulate EELS in single layered carbon structures (Sec. V), very good agreement with experiments is obtained, indicating that the screened interaction could equally be applied to other problems involving the response of fullerenes with inclusion of atomic details (e.g., in STM, light absorption,  van der Waals forces,  and image states ) . A similar approach could be also applied to other materials such as boron-nitride structures.

Atomic units (a.u., i.e., $`\mathrm{}=m=e=1`$) will be used throughout this work, unless otherwise specified.

## II The screened interaction of a finite atomic cluster

We shall consider a system composed by $`N`$ atoms located at the positions $`𝐫^a`$, with $`a=1,\mathrm{}N`$. Each atom can be polarized so that it behaves like an induced dipole. The polarizability tensor of atom $`a`$ will be denoted $`\alpha ^a(\omega )`$ in frequency space $`\omega `$. When an external electric field $`𝐄(\omega )`$ is applied to the system, the induced dipole moment $`𝐩^a(\omega )`$ of atom $`a`$ is the response to the total field, that is, the external field plus the field induced by the rest of the dipoles. One finds,

$$p_i^a=\underset{jk}{}\alpha _{ij}^a[E_j(𝐫^a,\omega )+F_{jk}^{ab}p_k^b]$$
(1)
where the indices $`i`$, $`j`$, and $`k`$ refer to Cartesian coordinates. The second term in the right hand side of Eq. (1) involves the dipole-dipole interaction, which can be written in terms of the relative atomic positions $`𝐫^{ab}=𝐫^a𝐫^b`$ as

$`F_{jk}^{ab}`$ $`=`$ $`{\displaystyle \frac{1}{(r^{ab})^3}}[\mathrm{\hspace{0.17em}3}{\displaystyle \frac{r_j^{ab}r_k^{ab}}{(r^{ab})^2}}\delta _{jk}],ab,`$ (2)
$`=`$ $`0,a=b.`$ (3)
Notice that matrix $`F`$ is fully symmetric both in coordinate indices $`ij`$ and in atomic ones $`ab`$. From Eq. (1), the dipolar moments of the system are found to be

$$p_i^a(\omega )=\underset{b,jk}{}[M^1]_{ij}^{ab}\alpha _{jk}^bE_k(𝐫^b,\omega ),$$
(4)
where $`M^1`$ is the inverse of the $`\omega `$-dependent matrix

$$M_{ij}^{ab}=\delta ^{ab}\delta _{ij}\alpha _{ik}^aF_{kj}^{ab}.$$
(5)
Eq. (4) permits calculating the induced-dipole moments for an arbitrary external field, from which one can in turn obtain the induced field. In particular, this permits to derive the so-called screened interaction of the system $`W(𝐫,𝐫^{},\omega )`$, which is the solution of the Poisson equation for a point charge at $`𝐫^{}`$, that is,

$$^2W(𝐫,𝐫^{},\omega )=4\pi \delta (𝐫𝐫^{}).$$
(6)
In this case, the field $`𝐄(𝐫)`$ created by the external probe is just the Coulomb field $`1/𝐫𝐫^{}`$, and therefore, the induced part of the screened interaction can be straightforwardly written as

$$W^{\mathrm{ind}}(𝐫,𝐫^{},\omega )=\underset{ab,ik}{}C_{ik}^{ab}(\omega )\frac{(r_ir_i^a)}{𝐫𝐫^a^3}\frac{(r_k^{}r_k^b)}{𝐫^{}𝐫^b^3},$$
(7)
where

$$C_{ik}^{ab}(\omega )=\underset{j}{}[M^1]_{ij}^{ab}\alpha _{jk}^b.$$
(8)
Like $`M`$ above, this matrix is symmetric in both sets of indices, so that $`W^{\mathrm{ind}}(𝐫,𝐫^{},\omega )`$ is also symmetric with respect to the spatial variables $`𝐫`$ and $`𝐫^{}`$.

From a practical point of view, it is important to note that the dependence on frequency and spatial variables is separated in this formalism: the dependence on $`\omega `$ is fully contained in matrix $`C`$, whereas the dependence on both $`𝐫`$ and $`𝐫^{}`$ comes from the last two factors in Eq. (7). Therefore, although the actual dipoles have to be calculated numerically to obtain matrix $`C`$, the spatial-dependent part can be dealt with analytically in many cases. For instance, it will be useful to rewrite (7) in momentum space as

$`W^{\mathrm{ind}}(𝐫,𝐫^{},\omega )`$ $`=`$ $`{\displaystyle \frac{4}{(2\pi )^4}}{\displaystyle \underset{ab,ik}{}}C_{ik}^{ab}(\omega )`$ (9)
$`\times `$ $`{\displaystyle 𝑑𝐩𝑑𝐪\frac{q_ip_k}{𝐩^2𝐪^2}e^{\mathrm{i}𝐪(𝐫𝐫^a)}e^{\mathrm{i}𝐩(𝐫^{}𝐫^b)}}.`$ (10)
The response of the system to any external probe can be now expressed in terms of Eq. (7). As an example, the energy loss experienced by a fast classical electron is obtained as a double integral of the screened interaction,  which can be solved analytically  to recover expressions (18)-(20) of Ref. \[\].

## III Energy loss of fast electrons in a system of coupled dipoles

As an application of the formalism presented above, we now proceed to compute the energy loss experienced by a broad beam of fast electrons incoming along the $`z`$-axis into an atomic cluster, described as a set of coupled induced dipoles. We study the transition between initial and final states of the electrons, described by plane waves $`\mathrm{\Psi }_0(𝐫)=V^{1/2}e^{i𝐤_0𝐫}`$ and $`\mathrm{\Psi }_f(𝐫)=V^{1/2}e^{i𝐤_f𝐫}`$, respectively, where $`𝐤_0`$ and $`𝐤_f`$ are the initial and final momenta, and V is the normalization volume. The transition probability can be written

$`P(\omega )`$ $`=`$ $`{\displaystyle \frac{2}{v}}{\displaystyle \underset{f}{}}{\displaystyle 𝑑𝐫𝑑𝐫^{}\mathrm{\Psi }_f^{}(𝐫^{})\mathrm{\Psi }_f(𝐫)}`$ (11)
$`\times `$ $`\mathrm{Im}\{W_{\mathrm{ind}}(𝐫,𝐫^{},\omega )\}\mathrm{\Psi }_0^{}(𝐫)\mathrm{\Psi }_0(𝐫^{})\delta (\omega \omega _{0f}),`$ (12)
where $`𝐯=𝐤_0`$ is the velocity of the incoming probe, taken to be along the positive $`z`$ axis, $`\omega _{0f}=\frac{1}{2}(𝐤_0^2𝐤_f^2)`$ is the transition energy, and $`\mathrm{Im}\{W^{\mathrm{ind}}(𝐫,𝐫^{},\omega )\}`$ is the imaginary part of the screened interaction. The sum over final states $`f`$ can be transformed into an integral over the momentum transfer $`𝐐=𝐤_0𝐤_f`$. One finds

$`P(\omega )`$ $`=`$ $`{\displaystyle \frac{2}{v}}{\displaystyle \frac{1}{(2\pi )^3}}{\displaystyle \frac{1}{V}}{\displaystyle 𝑑𝐐𝑑𝐫𝑑𝐫^{}e^{i𝐐(𝐫𝐫^{})}}`$ (13)
$`\times `$ $`\mathrm{Im}\{W^{\mathrm{ind}}(𝐫,𝐫^{},\omega )\}\delta (\omega \mathrm{𝐐𝐯}+{\displaystyle \frac{1}{2}}Q^2).`$ (14)
Now, inserting Eq. (9) into this expression, one can write

$`P(\omega )`$ $`=`$ $`{\displaystyle \frac{4}{\pi v}}{\displaystyle \underset{ab,kj}{}}\mathrm{Im}\{C_{kj}^{ab}(\omega )\}`$ (15)
$`\times `$ $`{\displaystyle 𝑑𝐐\frac{Q_jQ_k}{Q^4}e^{i𝐐(𝐫^b𝐫^a)}\delta (\omega \mathrm{𝐐𝐯}+\frac{1}{2}Q^2)}.`$ (16)
The probability of collecting an electron after suffering an energy loss $`\omega `$ and being scattered inside a circular aperture of half-angle $`\theta _m`$ can be expressed as the sum of the contributions of excitations characterized by $`\omega `$ and $`𝐪`$ (the energy and the component of the momentum transfer normal to the beam direction, respectively, that is, $`𝐐=(𝐪,q_z)`$) as follows:

$$P(\omega )=\frac{8}{v^2}\underset{ab,kj}{}\mathrm{Im}\{C_{kj}^{ab}(\omega )\}\mathrm{\Gamma }_{jk}^{ab},$$
(17)
where $`\mathrm{\Gamma }_{jk}^{ab}`$ is a matrix (symmetric in both $`ab`$ and $`ij`$) that reduces to

$`\mathrm{\Gamma }_{11}^{aa}`$ $`=`$ $`\mathrm{\Gamma }_{22}^{aa}={\displaystyle \frac{1}{2}}{\displaystyle _0^{q_m}}𝑑q{\displaystyle \frac{q^3}{\mathrm{\Delta }}},`$ (18)
$`\mathrm{\Gamma }_{33}^{aa}`$ $`=`$ $`{\displaystyle _0^{q_m}}𝑑q{\displaystyle \frac{qq_z^2}{\mathrm{\Delta }}},`$ (19)
$`\mathrm{\Gamma }_{ij}^{aa}`$ $`=`$ $`0ij,`$ (20)
when $`a=b`$. Here, the $`z`$ component of the momentum transfer, $`q_z`$, and $`\mathrm{\Delta }`$ are both functions of $`\omega `$ and $`q`$, that is,

$`q_z`$ $`=`$ $`v\sqrt{v^22\omega q^2}`$ (21)
$`\mathrm{\Delta }`$ $`=`$ $`(q^2+q_z^2)^2\sqrt{1{\displaystyle \frac{2\omega +q^2}{v^2}}},`$ (22)
and $`q_mv\theta _m`$ is the largest possible value of $`q`$. The matrix elements coupling different atoms can be written as

$`\mathrm{\Gamma }_{11}^{ab}`$ $`=`$ $`{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{cos}[q_z(z^bz^a)]`$ (23)
$`\times `$ $`q^2[qcos^2\theta _{ab}J_0(q\rho _{ab})\rho _{ab}^1\mathrm{cos}(2\theta _{ab})J_1(q\rho _{ab})],`$ (24)
$`\mathrm{\Gamma }_{22}^{ab}`$ $`=`$ $`{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{cos}[q_z(z^bz^a)]`$ (25)
$`\times `$ $`q^2[qsin^2\theta _{ab}J_0(q\rho _{ab})+\rho _{ab}^1\mathrm{cos}(2\theta _{ab})J_1(q\rho _{ab})],`$ (26)
$`\mathrm{\Gamma }_{33}^{ab}`$ $`=`$ $`{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{cos}[q_z(z^bz^a)]q_z^2qJ_0(q\rho _{ab}),`$ (27)
$`\mathrm{\Gamma }_{12}^{ab}`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{cos}[q_z(z^bz^a)]\mathrm{sin}(2\theta _{ab})q^3J_2(q\rho _{ab}),`$ (28)
$`\mathrm{\Gamma }_{13}^{ab}`$ $`=`$ $`{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{sin}[q_z(z^bz^a)]\mathrm{cos}\theta _{ab}q_zq^2J_1(q\rho _{ab}),`$ (29)
$`\mathrm{\Gamma }_{23}^{ab}`$ $`=`$ $`{\displaystyle _0^{q_m}}{\displaystyle \frac{dq}{\mathrm{\Delta }}}\mathrm{sin}[q_z(z^bz^a)]\mathrm{sin}\theta _{ab}q_zq^2J_1(q\rho _{ab}),`$ (30)
where $`J_n`$ is the Bessel functions of first kind and order $`n`$, $`\rho _{ab}=\sqrt{(x^ax^b)^2+(y^ay^b)^2}`$, and $`\theta _{ab}=\mathrm{cos}^1\{(x^bx^a)/\rho _{ab}\}`$.

The expression (21) for $`q_z`$ derives from the $`\delta `$function ensuring energy conservation in Eq. (16), where the term $`\frac{1}{2}Q^2`$ represents the recoil of the electron. For large electron velocities, this term is negligible and $`q_z`$ can be approximated by the classical value $`q_z=\omega /v`$. Actually, Ritchie  proved that even when all the scattered electrons were collected the effect of this term is small for fast ($`100`$ keV) electrons.

The coupling between different atoms in Eq. (17) is introduced via the screened interaction, where the polarization of neighboring atoms is strongly correlated. This leads to the existence of polarization waves that play the same role as plasmons in extended media. The spatial extension of these waves in the direction normal to the beam can be analyzed by studying the dependence of the $`\mathrm{\Gamma }_{ij}^{ab}`$ integrals (see above) on the separation between dipoles in the direction normal to the electron beam, $`\rho _{ab}`$, and for the sake of obtaining an estimate one can use the classical-approach approximations consisting in neglecting the recoil (i.e., $`q_z=\omega /v`$) and extending the integral in $`q`$ from zero to infinity for $`ab`$; one finds

$`\mathrm{\Gamma }_{33}^{ab}`$ $``$ $`\{{\displaystyle \frac{\omega }{v}}\}^2cos[{\displaystyle \frac{\omega }{v}}(z^bz^a)]{\displaystyle _0^{\mathrm{}}}𝑑q{\displaystyle \frac{qJ_0(q\rho _{ab})}{(q^2+\frac{\omega }{v}^2\}^2}}`$ (31)
$`=`$ $`{\displaystyle \frac{\omega \rho _{ab}}{2v}}cos[{\displaystyle \frac{\omega }{v}}(z^bz^a)]K_0({\displaystyle \frac{\omega \rho _{ab}}{v}}),`$ (32)
where $`K_0`$ is the modified Bessel function, and similar expressions involving $`K_m`$ are found for the rest of the $`\mathrm{\Gamma }_{ij}^{ab}`$ integrals. Taking into account the asymptotic behaviour of $`K_m`$, Eq. (32) permits us to say that the dipoles are effectively coupled up to a distance of the order of the adiabatic length $`v/\omega `$, similar to the lateral extension of the charge density associated to surface plasmons in extended media.

Equation (17) can be applied to any atomic cluster described by the atomic polarizabilities. In the case of a system of non-interacting dipoles \[i.e, when $`F_{jk}^{ab}`$ is set to 0 in Eq. (5)\], assuming an isotropic polarizability, $`\alpha _{jk}^a=\alpha \delta _{jk}`$, and neglecting the recoil, the energy loss per atom probability reduces to

$$P(\omega )=\frac{4}{v^2}\underset{a}{}\mathrm{Im}\{\alpha (\omega )\}\mathrm{ln}[1+(\frac{q_mv}{\omega })^2].$$
(33)
This expression reproduces the energy loss probability of a system of uncoupled dielectric spheres of radius $`R`$, where the polarizability is given by $`\alpha =\frac{ϵ1}{ϵ+2}R^3`$, in the limit of small momentum transfer, $`qR1`$.  This means that the suitability of this approach is restricted to values $`q_m1/R`$, where $`R`$ has to be understood as the radius of a region containing the valence electrons. For $`\sigma `$ electrons one can estimate $`R`$ as half the distance between C atoms in graphite (i.e., $`1.42\AA `$), which limits the validity of the present theory to $`q_m1`$ a.u. Notice that this limit is related only to the suitability of the dipolar potential near the origin: as one reaches the limit $`qR1`$, higher multipolar excitations become more relevant than the dipolar one, and one should rely on a multipole approach.  This fact, pointed out by Keller and Coplan,  posses another limit to the applicability of the DDA theory.

Although it has been proved  that classical energy loss expressions can be recovered from quantum-mechanical ones by neglecting recoil and taking the $`q_m\mathrm{}`$ limit, such an expression is not defined in the present context, since diagonal terms of $`\mathrm{\Gamma }`$ diverge logarithmically at large values of $`q`$, which is another manifestation of the unphysical behaviour of the dipolar potential near the target-atom nuclei.

## IV The screened interaction of infinite systems: carbon nanotubes

The theory presented in the preceding sections can be straightforwardly applied to finite atomic clusters, such as fullerenes, but it is not suitable to study infinite systems. In what follows, we will recast this theory to describe a carbon nanotube consisting of the infinite repetition of a unit cell of length $`d`$ along the direction of the $`x`$-axis. In order to take advantage of the translational invariance of this system, we write the coupling integrals $`F_{ij}^{ab}`$ as

$$F_{ij}^{ab}=_{\mathrm{}}^{\mathrm{}}𝑑qe^{iq(x^ax^b)}\varphi _{ij}^{ab}(q),$$
(34)
where $`\varphi _{ij}^{ab}(q)`$ is the Fourier transform of $`F_{ij}^{ab}`$, which reduces to

$`\varphi _{11}^{ab}(q)=`$ $`{\displaystyle \frac{1}{\pi }}q^2K_0(q\rho _{ab}),`$ (35)
$`\varphi _{1i}^{ab}(q)=`$ $`{\displaystyle \frac{i}{\pi }}qqK_1(q\rho _{ab}){\displaystyle \frac{(r_i^ar_i^b)}{\rho _{ab}}},`$ (36)
$`\varphi _{ij}^{ab}(q)=`$ $`{\displaystyle \frac{1}{\pi }}\{q^2K_0(q\rho _{ab}){\displaystyle \frac{(r_i^ar_i^b)(r_j^ar_j^b)}{\rho _{ab}^2}},`$ (38)
$`qK_1(q\rho _{ab})[{\displaystyle \frac{\delta _{ij}}{\rho _{ab}}}2{\displaystyle \frac{(r_i^ar_i^b)(r_j^ar_j^b)}{\rho _{ab}^3}}]\},`$
with $`i,j=2,3`$ ($`j=1`$ refers to the $`x`$ direction) and $`\rho _{ab}=\sqrt{(y^ay^b)^2+(z^az^b)^2}`$. Notice that $`\varphi _{ij}^{ab}(q)`$ depends only on the components of the relative position vector that are normal to the translational axis of symmetry, and therefore, it is enough to compute it for the atoms of a given unit cell of the tube.

For atoms located in equivalent positions of the tube (i.e., $`\rho _{ab}=0`$), only the diagonal elements are involved, but obviously, the above expressions diverge as

$$\varphi _{11}^{ab}=\frac{1}{2}\varphi _{22}^{ab}=\frac{1}{2}\varphi _{33}^{ab}=\frac{1}{\pi }_{\mathrm{}}^{\mathrm{}}𝑑q\frac{e^{iqx}}{x^3}.$$
(39)
However, this divergence can be avoided on physical grounds by excluding the self-interaction (i.e., an atom interaction with itself) from the summation over target atoms \[see Eq. (3)\]. In a similar way, one can write

$$[M^1]_{ij}^{ab}=_0^g𝑑qe^{iq(x^ax^b)}\nu _{ij}^{ab}(q)$$
(40)
where $`g=2\pi /d`$ is the reciprocal lattice constant and $`\nu _{ij}^{ab}(q)`$ satisfies the secular equation

$$\frac{1}{g}\delta _{il}\delta ^{ac}=\underset{b,kj}{}\{\delta _{ij}\delta ^{ab}\alpha _{ik}^aR_{kj}^{ab}(q)\}\nu _{jl}^{bc}(q).$$
(41)
Here, the indices $`a`$, $`b`$, and $`c`$ run only over the first unit cell and $`R_{kj}^{ab}(q)`$ is defined as

$$R_{kj}^{ab}(q)=g\underset{n}{}[e^{ing(x^ax^b)}\varphi _{kj}^{ab}(q+ng)]$$
(42)
For $`a=b`$ (equivalent atoms), the $`n=0`$ term must be excluded from Eq. (42) in order to avoid the self-interaction. This removes the noted divergence from Eq. (39) and allows using finite numbers in the secular equation (41). Finally, one finds

$$R_{11}^{aa}(q)=2R_{22}^{aa}(q)=2R_{33}^{aa}(q)=\frac{4}{d^3}\underset{n>0}{}\frac{\mathrm{cos}(nqd)}{n^3},$$
(43)
which is a well defined sum. The fact that $`R_{kj}^{ab}(q)`$ is a periodic function of period $`g`$ has been exploited to reduce the integration interval in Eq. (34) to the first Brillouin zone in Eq. (40). Once the matrix $`\nu (q)`$ has been obtained, $`M^1`$ can be computed via Eq. (40) and the problem is solved.

## V Results and discussion

In order to apply this theory to fullerenes, one must obtain first the polarizability of the C atoms in the molecule. This is done via the Clausius-Mosotti relation by using the bulk dielectric function of graphite,  assuming that the polarizability of C atoms is essentially the same in graphite and in fullerenes owing to their similar local atomic environment. In Fig. 1, we plot both the real and the imaginary parts of the two independent components of the polarizability tensor (i.e., normal and parallel to the graphite planes). These plots correspond to C atoms in a graphite-like structure and have no physical meaning unless the coupling with neighboring atoms is considered. It is interesting to note that both components present resonances around $`6`$ eV, which lead to the excitation usually referred to as $`\pi `$, although the coupling with the $`\sigma `$ electrons in the plane is also important, as shown by the actual position of this peak in the EELS data discussed below. On the other hand, the broad peak of the imaginary part of the parallel component around $`27`$ eV reproduces correctly the loss spectrum of graphite.  This correspondence between some polarizability features and EELS experiments reflects the fact that $`\sigma `$ electrons are almost uncoupled at energies above 10 eV in graphite: the normal component of the polarization is very small and the coupling between $`\sigma `$ electrons within a carbon plane vanishes due to the symmetry of the lattice (the coupling between atoms in different planes is also very weak due to the large separation between planes). Nevertheless, the surface curvature in carbon nanostructures breaks that symmetry, and therefore, the spectra become sensitive to the geometrical shape of the sample over distances larger than the interatomic separation.

Let us first study the energy loss of an electron beam in a $`(10,10)`$ carbon nanotube to illustrate a case of an infinite atomic structure.  The basic cell of this tube consists of a ring of diameter $`1.37`$ nm, formed by $`40`$ C atoms. This ring is periodically repeated with a period of $`d=0.247`$ nm along the tube axis. For each C atom, the polarizability tensor has been built so that its normal axis is perpendicular to the plane formed by the three closest atoms. We have considered a typical experiment in transmission electron microscope (TEM), where a $`100`$-keV electron beam is impinging normal to the cylinder axis. The screened interaction has been calculated in momentum space as shown in Sec. IV, and we work out the energy loss probability per C atom by taking into account the contribution of neighboring cells to the sum of expression (17) \[ten cells at each side of the central cell are enough to get good convergence above $`3`$ eV (see Fig. 2(b))\]. Fig. 2(a) shows the energy loss probability for a typical value of the collector aperture of $`\theta _c=1`$ mrad. The spectrum exhibits three features around $`6.5`$, $`11`$, and between $`1720`$ eV, which according to the analysis of Ref. \[\] can be identified as $`\pi `$-surface plasmons and both low- and high-energy $`\sigma +\pi `$ surface plasmons, respectively. Below the $`\pi `$ feature, there is a shoulder in the loss spectrum that has been experimentally observed in both fullerenes  and nanotubes.  Comparison with Fig. 1 permits to postulate that these peaks derive from the coupling between the resonances of the $`\pi `$ and $`\sigma `$ electrons.

In Fig. 2(a), we have also plotted the contributions to the sum of Eq. (17) of the first neighboring cells with respect to a given central cell. Although the coupling between different cells involves atoms at different distances from each individual atom, these plots provide valuable information on the distance dependence of the electrodynamic interaction between atoms. First, one can see that the central cell and the first neighboring cells are give contributions of the same order of magnitude. The strong cancellation between contributions from the central cell and the first neighbors at $`\omega =5`$ eV (i.e., the position of the sharp resonance in the normal component of the polarizability) proves the collective nature of $`\pi `$-plasmon resonances. This plot shows that the coupling between nearest cells gives rise almost entirely the total energy loss probability between $`7`$ eV and $`17`$ eV, but more distant cells are needed outside this energy range. This point is relevant to the study of the $`\sigma +\pi `$ plasmon, which is around $`24`$ eV in fullerenes, whereas it shows up around $`16`$ eV in nanotubes. As discussed above, this energy shift from fullerenes to nanotubes can be explained by the influence of curvature on the coupling between $`\sigma `$ orbitals. In Fig. 2(b), we plot a detail of the low-energy region of the same spectrum, where the contribution of more neighboring cells has been plotted separately. The $`\pi `$-plasmon peak is basically determined by coupling of the central cell with first neighbors, while the contribution of more distant cells overcomes that of first neighbors below this peak. This observation suggests that the position of the $`\pi `$-plasmon feature depends very little on the long range structure of the sample, while the sub $`\pi `$-plasmon features are more sensitive to geometry on a larger scale.

Reed and Sarikaya  have measured loss spectra corresponding to a single nanotube of about $`1.2`$ nm in diameter using a $`100`$-keV beam focused over a region of $`0.2`$ nm in diameter. Their sample is similar to the one used in our theoretical simulations. The spectrum corresponding to the probe passing through the tube presents a broad resonance around $`17`$ eV, while a faint signature of a low energy resonance is hidden by the elastic peak. For large impact parameters (several nanometers away from the tube axis), the low-energy loss peak becomes sharper and the position of the $`\sigma +\pi `$ plasmon feature is red shifted to $`15`$ eV. Although the comparison of these data with those derived from our model is not straightforward because of the different type of beam, one can claim good qualitative agreement between them. The contribution of electrons with large impact parameter can be selected by collecting the electrons scattered within a small scattering angle. In Fig. 3(a) we show three spectra corresponding to different values of the collector aperture $`\theta _c`$. As the angle $`\theta _c`$ decreases, the $`\pi `$ peak becomes relatively higher, while the center of the $`\sigma +\pi `$ peak shifts down in energy. This dependence of the intensity of the different peaks of the spectrum on the scattering angle has been also experimentally confirmed for C60.  A simple explanation based on the classical EELS theory has been proposed by Reed and Sarikaya, namely, that the impact parameter dependence of the energy loss probability goes like

$$P(\omega )e^{2\frac{\omega d}{v}},dv/\omega ,$$
(44)
where $`d`$ is the distance relative to a given scattering center.  This means that distant collisions (i.e., small momentum transfers) excite low-energy modes more efficiently, a fact that explains the positive dispersion of the loss peaks. The analysis of the $`\pi `$-plasmon feature of Fig. 3(b) also shows a weak positive dispersion, which is in qualitative agreement with momentum resolved EELS measurements in multishell fullerenes and peapods.

The EELS simulation corresponding to spherical fullerenes is more straightforward, since the system has now a finite number of C atoms.  In Fig. 4, we show the resulting computed loss spectrum in C60 as compared to experimental data reported by Keller and Coplan,  measured in the gas phase, so that, as discussed in Sec. I, our simulation based upon a broad beam configuration suits best the experiment. The energy of the electrons is $`1`$ keV ($`v=8.6`$ a.u) and the collector aperture is $`1.5^{}`$, which is small enough to justify the neglect of recoil, even at such a relatively low velocities. Although the theoretical spectrum seems to be shifted up in energy, the simulation reproduces reasonably well the relative position of the peaks (including the small sub $`\pi `$ plasmon structure) as well as their relative intensity. In Fig. 5, we compare the results of our theory to the experiments of Kuzuo and coworkers  for crystalline C60. The probe energy is now $`60`$ keV ($`v=61`$ a.u.). We obtain good agreement in this case as well, suggesting that the coupling between neighboring target fullerenes is weak. This spectrum is very similar to those corresponding to C70, C76, and C84, with only small differences in the low energy region below the $`\pi `$-plasmon feature, as shown in Fig. 6. The $`\pi `$ plasmon around $`6.7`$ eV is very similar in all cases, except for a small red shift as the number of atoms in the molecule increases, in agreement with experiments using crystalline fullerenes,  where the $`\pi `$ peak lies in the $`6.46.1`$ eV interval. (Nevertheless, one has to keep in mind that the interaction between neighboring fullerenes in the solid phase can play a role that is not described by the present calculations.) The almost identical shape of the $`\pi `$-plasmon peak in this series (Fig. 6) is in contrast with the strong differences at lower energy losses, as a consequence of the fact that the local atomic structure of all of these molecules is very similar up to first neighbors (which give the dominant contribution to the $`\pi `$ plasmon), while differences in geometrical ordering over larger distances play a significant role at lower energies.

In summary, we have obtained the screened interaction of a system of polarizable atoms to an external electric field and have applied this function to study the energy loss experienced by an electron (within a fully quantum-mechanical treatment of the probe) passing near carbon fullerenes and nanotubes. The spatial range of the coupling between dipoles explains the sensitivity of EELS to the structural details of the carbon nanostructures. The good agreement between theory and experiments is encouraging regarding the applicability of the derived screened interaction to other problems involving geometrically well-defined atomic structures.

###### Acknowledgements.

This work has been supported in part by the Basque Departamento de Educación, Universidades e Investigación, the University of the Basque Country UPV/EHU (contract No. 00206.215-13639/2001), and the Spanish Ministerio de Ciencia y Tecnología (contract No. MAT2001-0946).


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# Contents

## 1 Invariant coupling in different representations

Current practice of the QFT calculations, as a rule, employs expression of observables and of some other intermediate renormalization–group (RG) invariant, or covariant, objects in terms of the invariant coupling function (also referred to as the “invariant, or running coupling constant”111In view of semantic absurdity of the last term, we use the expression “invariant coupling function” or “invariant coupling” .). This invariant coupling $`\overline{\alpha }(Q^2)`$ is a real function of a real positive argument $`Q^2𝐐^2Q_0^2,`$ momentum transfer squared.

The notion of invariant coupling (IC) has initially been introduced222Under the name of “invariant charge” (of electron), the natural one in the QED context. — see, e.g., refs. on renormalization group — in terms of a product of real constants $`z_i`$ entering into finite Dyson renormalization transformations

$$D_i(\mathrm{},\alpha )D_i^{}(\mathrm{},\alpha ^{})=z_i^1D_i(\mathrm{},z_3\alpha );\alpha \alpha ^{}=z_3\alpha ,$$
(1)
with particle propagators $`D_i(\mathrm{},\alpha )=D_i(Q,m,\mu ;\alpha )`$ taken in the energy–momentum representation. Here, the IC is expressed in terms of scalar (i.e., , Lorentz–invariant) QFT amplitudes taken also in the momentum representation. For instance, in QED one has

$$\overline{\alpha }(Q^2)\alpha d(\frac{Q^2}{\mu ^2},\frac{m^2}{\mu ^2};\alpha )$$

with $`d,`$ the transverse photon propagator amplitude which is real in the Euclidean domain. In QCD, IC $`\overline{\alpha }_s(Q^2)`$ is usually defined in a similar way as a product of the expansion parameter $`\alpha _s`$ with an appropriate scalar vertex and propagator amplitudes, see, e.g.,  and references therein.

This IC is commonly used for parameterization of the renormalization–invariant quantities, in particular, of observables. To this goal, one should take an invariant quantity of interest in the appropriate representation. In particular, in terms of $`\overline{\alpha }_s(Q^2)`$ there could be presented only an object taken in the momentum representation. Moreover, this object to be expressible in terms of the real function $`\overline{\alpha }_s(Q^2)`$ should be real itself. In the QFT case, this corresponds to the space–like Euclidean domain with $`Q^2>0.`$

Meanwhile, some observables, like effective cross–sections, are functions of another Lorentz–invariant argument $`s,`$ the center of mass energy squared. As it is well known, the polarization operator $`\mathrm{\Pi }(Q^2),`$ being represented in the form of the Cauchy type integral, provides us with a technical means for the integral connection of invariant functions of the $`Q^2`$ and $`s`$ arguments. Its logarithmic derivative, known as the Adler function, is defined via integral

$$D(Q^2)=Q^2_0^{\mathrm{}}\frac{ds}{(s+Q^2)^2}R(s),$$
(2)
close to the Källén–Lehmann spectral representation for $`\mathrm{\Pi }(Q^2).`$ Here, $`R(s)`$ being the imaginary part of the polarization operator, due to the optical theorem, is proportional to the total cross–section which is an observable quantity.

Further on, we shall take relation (2) as the base for definition of the integral operation $`𝔻`$ transforming a real function $`M(s)`$ of the positive (time–like) argument into another real function $`E(Q^2)`$ of the positive real (space–like) argument $`Q^2`$ — see below eq.(7).

More generally, we consider a linear integral transformation with kernel $`K(x),`$ depending on one argument

$$f(x)F(y)=𝕃[f](y)=_0^{\mathrm{}}d(xy)K(xy)f(x)$$
(3)
that comprises various kinds of one-dimensional Fourier transformations (usual, Laplace, cosine–Fourier, sine–Fourier and some others, e.g., with a kernel in the form of the Bessel function that could be derived from the four–dimensional Fourier one) and, with $`K(z)=\left(1+z^2\right)^2,`$ just mentioned the “Adler transformation” $`𝔻`$ defined below by eq.(7).

In Section 2, we start with the discussion of the interrelation between the RG invariance and integral transformation. Our first explicit example taken from the so–called Analytic Perturbation Theory (APT) concerns a transition from the Minkowskian energy–momentum domain to the corresponding Euclidean one. We continue with the transition from the “distance” (i.e., , three–dimensional space) representation to the common momentum (transfer) one using the one–dimensional sine–Fourier transformation.

Further on, in Section 3, we shall pay special attention to the relation between a long–range distance and infrared momentum asymptotic behaviors in QCD, and comment on the interpretation of some recent results of the ALPHA collaboration.

## 2 Integral transformations

### 2.1 RG invariance through integral transformation

First of all, note that transformation $`𝕃,`$ eq.(3), is compatible with the RG transformation. For example, in the massless case, let some initial function $`f(x/\mu ;\alpha )`$ be invariant with respect to the RG transformation

$$R_\tau :\{\mu ^2(\mu ^{})^2=\mu ^2\tau ;\alpha \alpha ^{}=\overline{\alpha }_{\mathrm{tr}}(\tau ,\alpha )\}.$$
(4)
Then, its integral image $`F(y\mu ;\alpha )=𝕃[f](y)`$ will be invariant with respect to the same RG transformation (4) — and vice versa — with the same transformation function $`\overline{\alpha }_{\mathrm{tr}}`$ which satisfies the functional equation

$$\overline{\alpha }(\theta \tau ,\alpha )=\overline{\alpha }(\theta ,\overline{\alpha }(\tau ,\alpha ))$$
(5)
that follows from the group composition law $`R_\theta R_\tau =R_{\theta \tau }.`$ Note here, that eq.(5) implies the “canonical normalization condition” for the transformation function $`\overline{\alpha }_{\mathrm{tr}}`$

$$\overline{\alpha }(1,\alpha )=\alpha $$
(6)
that corresponds to the identity transformation $`R_1.`$

Relation (2) is commonly used to define the Adler function $`D`$. However, we shall treat it instead as a definition of the integral operation $`𝔻`$ transforming a function $`M(s)`$ of the positive real argument $`s`$ into another function $`E(Q^2)`$ of the positive real argument $`Q^2`$

$$M(s)𝔻[M](Q^2)Q^2_0^{\mathrm{}}\frac{ds}{(s+Q^2)^2}M(s)=E(Q^2)$$
(7)
with the reverse operation $`=[𝔻]^1`$ that can be expressed in terms of the contour integral; for more details about these operations, see, e.g., ref..

The transformations $`𝔻`$ and $``$ preserve the RG invariance; for instance, they transform a renormalization invariant function $`M(s/\mu ^2;\alpha )`$ into another RG invariant $`E(Q^2/\mu ^2;\alpha )`$ and vice versa. The first of these invariants $`M`$ should be representable as a function of an adequate “Minkowskian invariant coupling” $`\alpha (s),`$ while the other $`E`$ — via the common invariant coupling $`\overline{\alpha }(Q^2).`$ In particular, this means that starting with the usual QCD coupling $`\overline{\alpha }_s(Q^2)`$ , by the operation $``$ it is possible to define 333 However, in practice, the nonphysical singularity in perturbative $`\overline{\alpha }_s(Q^2)`$ prevents one from a straightforward performance of the integration procedure. In more detail, this issue has been discussed in . the QCD effective coupling in the time–like Minkowskian region $`\alpha _M(s)=[\overline{\alpha }_s](s)`$ in terms of $`\overline{\alpha }_s(Q^2)`$ , a QCD invariant coupling initially introduced in the Euclidean domain.

Another example is related to the physical amplitude $`A`$ depending on a couple of Lorentz invariant kinematic arguments $`s`$ and $`t.`$ Let it be renormalization invariant

$$A(s,t;\mu ,\alpha )=A(s,t;\mu ^{},\alpha ^{}).$$

Here, there are two possibilities. The first one deals with an integral transformation with respect to one of the two kinematic arguments like an eikonal transformation $`F(s,t)\mathrm{\Phi }(s,b).`$ A new amplitude $`\mathrm{\Phi }`$ has the RG transformation property similar to that of $`F.`$ Like in the general case of several kinematic arguments, the RG transformation properties of $`F`$ and $`\mathrm{\Phi }`$ are not very useful.

However, this situation changes for an integral transformation of the second type involving some function of ratio of both the variables $`\phi (s/t).`$ Such a transformation

$$A(s,t)A_k(s)=_0^{\mathrm{}}A(s,t)K_{(k)}(s/t)𝑑\phi (s/t);k=0,1,2,\mathrm{}.$$

projects the initial function of two (kinematic) arguments onto a (set of) function(s) $`A_k(s)`$ of one argument which is(are) RG invariant. The transition to partial waves and to moments of structure functions provides us with examples.

One more example of an integral transformation of the “one–argument” function compatible with the RG invariance is given by the transformation of the Fourier type which follows the general linear form, eq.(3). It relates the function $`f(r)`$ of the space-time Lorentz invariant argument $`r=\sqrt{𝐫^2t^2}`$ with the function $`F(Q)`$ of an energy–momentum invariant argument $`Q=\sqrt{Q^2=𝐐^2Q_0^2}.`$

As it is well known, the Dyson transformation (1), being “a self-similarity property of the Schwinger–Dyson equations”, can be, on equal footing, considered in both the (energy-)momentum — like in eq.(1) — and (time-) space representation, that is for functions like

$$D(\mathrm{},\alpha )=\stackrel{~}{D}(x,m,\mu ;\alpha );x=\{𝐫,t\}.$$

In the QED context, this latter picture444We shall refer to it as to the “distance representation”. was used by Dirac while discussing polarization of vacuum in terms of effective charge of electron first introduced by him as a space distribution

$$\overline{e}_D(r)=e_0\left\{1\frac{\alpha _0}{3\pi }\mathrm{ln}\frac{r}{r_e}\right\};\alpha _0=\frac{e_0^2}{4\pi }\frac{1}{137.0360}r_e=\frac{h}{m_ec}$$
(8)
of the electric charge around the point “bare” electron.

More recently, an analogous object, the QCD effective coupling $`\overline{g}^2(L),`$ which is a function of the spatial size $`L`$ of a lattice, has been introduced and used by ALPHA collaboration.

Some other examples of the relation between integral transformations and renormalization group symmetries in problems of classical and mathematical physics can be found in a fresh review paper  (see, especially, Example 2 on page 358 and references therein).

The issue of correlation between the RG formulations in different pictures has two aspects. The first one deals with the basic notions and objects of RG transformations. The second one is that of these objects correlation via an appropriate integral transformation.

According to the terminology formulated in Refs., an invariant function satisfying the functional equation (5) and canonical normalization condition should be named effective coupling (EC). To the case of an invariant function $`\overline{\alpha }_N`$ with a more general normalization

$$\overline{\alpha }_N(1,\alpha )=N(\alpha )\alpha $$

there corresponds a term invariant coupling (IC). Contrary to EC, it can not be used as a function transforming a coupling constant in (4). Generally, integral transformation (3) maps an EC $`\overline{\alpha }(x)`$ onto some other RG–invariant function $`A(y)`$ which is IC rather than EC.

A few questions are in order:

a) How to define $`\overline{\alpha }`$ and its integral image $`A`$ explicitly for the given QFT model?

b) How to relate them?

c) Which of them can be used as the transformation function $`\alpha _{\mathrm{tr}}\mathrm{?}`$

“Immediate” answers —

a\] Use a common algorithm with perturbative beta–functions to define $`\overline{\alpha }`$ and $`A`$,

b\] Relate them by an appropriate transformation (3)
— turn out to be incompatible with the each other.

### 2.2 From the c.m. energy to the momentum picture

This situation can be illuminated by the known answers to the same questions for the integral transformation (7). Let us write it down for the particular case of the coupling function transformation

$$\alpha (s)𝔻[\alpha ](Q^2)Q^2_0^{\mathrm{}}\frac{ds}{(s+Q^2)^2}\alpha (s)=\overline{\alpha }(Q^2).$$
(9)
It turns out to be impossible to use here a common perturbative QCD coupling $`\overline{\alpha }_s(Q^2)`$ as $`\overline{\alpha }(Q^2)`$ because of its unphysical singularities, like the Landau pole at $`Q^2=\mathrm{\Lambda }^2,`$ which contradicts the integral expression (9). The latter implies that function $`\overline{\alpha }(Q^2)`$ should be free of any singularities outside a cut $`0>Q^2>\mathrm{}.`$ The same is true for the candidature of $`\overline{\alpha }_s(Q^2)`$ for the role of function $`\alpha (s).`$ One of the possible solutions that was proposed in the so-called Analytic Perturbation Theory (APT) (see, refs. ) consists in using of $`\overline{\alpha }_s(Q^2)`$ only as a prototype for both the $`\overline{\alpha }(Q^2)`$ and $`\alpha (s)`$ which in the one–loop case with

$$\overline{\alpha }_{s}^{}{}_{}{}^{(1)}(Q^2)=\frac{1}{\beta _0\mathrm{ln}(Q^2/\mathrm{\Lambda }^2)};\mathrm{\Lambda }^2=\mu ^2\mathrm{exp}\left(\frac{1}{\beta _0\alpha _s}\right)$$
(10)
turn out to be

$$\alpha (s)=\frac{1}{\pi \beta _0}\mathrm{arccos}\frac{L_s}{\sqrt{L_s^2+\pi ^2}}|_{L_s>0}=\frac{\mathrm{arctan}(\pi /L_s)}{\pi \beta _0};L_s=\mathrm{ln}\frac{s}{\mathrm{\Lambda }^2},$$
(11)
and

$$\overline{\alpha }(Q^2)=\frac{1}{\beta _0}\left[\frac{1}{L}\frac{\mathrm{\Lambda }^2}{Q^2\mathrm{\Lambda }^2}\right];L=\mathrm{ln}\frac{Q^2}{\mathrm{\Lambda }^2}.$$
(12)
Both these two functions, corresponding to (10) in the weak coupling limit, are ghost–free monotonous functions related by the transformation (9) $`\overline{\alpha }(Q^2)=𝔻[\alpha ](Q^2)`$ and its reverse.

As it has been noticed in Ref., transitions from expression (10) for $`\overline{\alpha }_{s}^{}{}_{}{}^{(1)}(Q^2)`$ to $`\alpha (s)`$ and $`\overline{\alpha }(Q^2)`$ can be represented as a consequence of a transition from the usual QCD coupling constant $`\alpha _s`$ to the new ones

$$\alpha _s\alpha _M=\frac{1}{\pi \beta _0}\mathrm{arccos}\frac{1}{\sqrt{1+\pi ^2\beta _0^2\alpha _s^2}}=\frac{1}{\pi \beta _0}\mathrm{arctan}(\pi \beta _0\alpha _s),$$

and

$$\alpha _s\alpha _E=\alpha _s+\frac{1}{\beta _0}\left(1e^{1/\beta _0\alpha _s}\right)^1.$$

Hence, a transition from the Minkowskian coupling $`\alpha (s)`$ to the Euclidean one $`\overline{\alpha }(Q^2)`$ is equivalent to that one induced by the following coupling constant transformation :

$$\alpha _M\alpha _E(\alpha _M)=\frac{1}{\pi \beta _0}\mathrm{tan}(\pi \beta _0\alpha _M)+\frac{1}{\beta _0}\frac{1}{1e^{\pi \mathrm{cot}(\pi \beta _0\alpha _M)}}$$
(13)
at $`0<\alpha _M1/\beta _0`$ and $`0<\alpha _E1/\beta _0.`$

In turn, this implies that the integral transformation (9), generally changes the normalization of coupling functions and, in particular, maps the EC onto IC.

### 2.3 Momentum and distance representations

Turn now to the Fourier transformation. It will be convenient to use the modified sine–Fourier transformation555that is a particular case of (3) with $`K(z)=2\mathrm{sin}(z)/\pi z`$ and follows from the usual 3-dimensional one
$$\overline{\psi }(Q)=(2\pi )^2𝑑𝐫\psi (r)e^{i\mathrm{𝐐𝐫}}\text{with}F(Q)=Q^2\overline{\psi }(Q),f(r)=r\psi (r).$$
of the RG–compatible form

$$𝔽_{\mathrm{sin}/\mathrm{r}}[f](Q)\frac{2}{\pi }_0^{\mathrm{}}\frac{dr}{r}\mathrm{sin}(Qr)f(r)=F(Q)$$
(14)
and its reverse

$$𝔽_{\mathrm{sin}/\mathrm{r}}^1[F](r)r_0^{\mathrm{}}𝑑Q\mathrm{sin}(Qr)F(Q)=f(r).$$

Now, rewrite expression (8) squared in a more contemporary and general notation

$$\alpha _D^{pt}(\frac{r^2}{r_\mu ^2},\alpha _\mu )=\alpha _\mu \left\{1\frac{\alpha _\mu }{3\pi }\mathrm{ln}\frac{r^2}{r_\mu ^2}\right\}$$
(15)
($`r_\mu `$ being a reference distance) with the correspondence relation $`\alpha _\mu =\alpha _0`$ at $`r_\mu =r_e.`$ This distance–representation perturbative EC $`\alpha _D^{pt}(\rho ^2,\alpha )`$ can be connected by the transformation

$$\overline{\alpha }(Q^2/\mu ^2,\alpha )=𝔽_{\mathrm{sin}/\mathrm{r}}[\alpha _D^{pt}](Q^2)$$

with a more common perturbative QED coupling in the momentum representation

$$\overline{\alpha }_{pt}(\frac{Q^2}{\mu ^2},\alpha _\mu )=\alpha _\mu \left\{1+\frac{\alpha _\mu }{3\pi }\mathrm{ln}\frac{Q^2}{\mu ^2}\right\}\text{with}\mu =\frac{c_E}{r_\mu }$$
(16)
and $`c_E=e^𝐂=0.5614.`$ Expression (16) can also be obtained from (15) by the argument substitution

$$rc_E/Q,$$
(17)
that is close to the quantum–mechanical correspondence relation $`r1/Q`$ being slightly modified by changing the $`Q`$ scale. By the way, the positive effect of the $`c_F`$ factor is clearly seen in our Figure 2 — see below.

Quite analogously with the presented example, both the functions $`\overline{\alpha }^{RG}`$ and $`\alpha _D^{RG},`$ being explicitly defined (in the familiar form of the geometric progression sum) by the common RG perturbation–based procedure with (15) and (16) as inputs, are not related by eq.(14). Instead, they are connected by a more involved relation $`\overline{\alpha }^{RG}(Q)=\mathrm{\Psi }\left\{𝔽_{\mathrm{sin}}\left[\alpha _D^{RG}\right](Q)\right\}.`$

Moreover, generally, Fourier transformation maps an effective coupling onto some invariant coupling that cannot be used as $`\alpha _{\mathrm{tr}}`$ in (5). For example, if one starts with the perturbative distance–representation EC of the form

$$\alpha _D^{pt}(\rho ^2,\alpha )=\alpha \beta _0(\alpha )\mathrm{ln}\rho ^2+\alpha \left(\frac{\alpha }{3\pi }\right)^2\mathrm{ln}^2\rho ^2;\rho ^2=\frac{r^2}{r_\mu ^2};\alpha =\alpha _\mu $$
(18)
then, as a result of the sine-Fourier transformation (14), one arrives at

$$\overline{\alpha }_{pt}(q^2,\alpha )=\alpha +\beta (\alpha )\mathrm{ln}q^2+\alpha \left(\frac{\alpha }{3\pi }\right)^2\left\{\mathrm{ln}^2q^2+\mathrm{\Delta }_2\right\}$$
(19)
with

$$q^2=\frac{Q^2}{\mu ^2}=\left(\frac{Qr_\mu }{c_E}\right)^2;\mathrm{\Delta }_2=\frac{\pi ^2}{12}.$$

Hence, $`\overline{\alpha }(1,\alpha )=\alpha +\alpha \left(\alpha /3\pi \right)^2\mathrm{\Delta }_2=\alpha ^{}\alpha `$ and $`\overline{\alpha }(q^2,\alpha )`$ is an invariant coupling666Meanwhile, this feature is not essential (like for transformation (13)) in the weak coupling case at the one– and two–loop levels.. By transition to another coupling constant $`\alpha \alpha ^{}`$ it can be transformed (see Section 3 in ) into the EC $`\overline{\alpha }^{}(q^2,\alpha ^{}).`$ The transformation is relevant to the $`\mathrm{\Psi }(\alpha )`$ dependence. This could be important at the strong coupling case in the IR region.

Note also that the logarithmic terms in both (18) and (19) yield the sums of geometric progression with arguments of logarithms related by eq.(17).

## 3 Long–range and infrared asymptotics

### 3.1 Tauberian theorem

Turn now to the particular issue of correlation between asymptotic behaviors of the functions $`f`$ and $`\overline{f}`$ related by the Fourier transformation.

This correlation is popular in quantum mechanics where, quite often, one uses the so–called “quantum–mechanical correspondence relation”

$$r1/Q,$$
$`(QMC)`$
which in the IR case is equivalent to

$$F(Q)f(Q^1)\text{as}Q0.$$
(20)
Heuristically, this last feature could be simply understood by a change of the integration variable $`rx=rQ`$ in the general linear transformation (3)

$$F(Q)=_0^{\mathrm{}}\frac{dx}{x}K(x)f\left(\frac{x}{Q}\right).$$
$`(3a)`$
However, for a more rigorous derivation of (20) one needs to specify some asymptotic property of the function $`f(r)`$ as $`r\mathrm{}.`$ In short, this can be formulated as the Tauberian theorem777Originally, under the name of Tauberian theorems one implied statements concerning the relation between summability and convergence of series. More recently, in the middle of XX century, this term started to be used in the context of asymptotic properties of integral transformations. Here, we give only a crude outline of this important theorem for the Fourier transformation, the sketch that is sufficient for our application. For a more complete and rigorous exposition of this matter the reader is referred to refs..: ( Here, the symbol $`\mathrm{`}\mathrm{`}\mathrm{"}`$ means “behaves like”.)

> If function $`f(r)`$ asymptotically satisfies “the separability condition”
>
> $$f\left(kr\right)C\varphi \left(r\right)\varrho \left(k\right)\text{as}k\mathrm{}\text{with}C0,$$
> $`\left(S\right)`$
> then, under some additional conditions, its Fourier image obeys the property
>
> $$F\left(Q\right)\varrho \left(1/Q\right)\text{as}Q0,$$
> $`\left(T\right)`$

— that, with some reservation, follows from eq.(3a).

Now, for a definite class of functions $`\varrho (k)`$ entering into the condition (S), e.g., of power and/or logarithmic type

$$f(r)\varrho (r)r^\beta (\mathrm{ln}r)^\gamma (\mathrm{ln}\mathrm{ln}r)^\delta \mathrm{}\text{as}r\mathrm{},$$
(21)
it is possible to obtain from (T) the correspondence rule (20).

### 3.2 Illustrations

Consider few examples given in the Table.

T a b l e

|  | $`f(r)`$ | $`F(Q)=𝔽_{\mathrm{sin}/\mathrm{r}}[f]`$ | $`S_{\mathrm{LR}}^f`$ | $`\left(20\right)_{\mathrm{IR}}`$ |
| --- | --- | --- | --- | --- |
| {\*} | $`rF(r)`$ | $`2f\left(Q\right)/\pi Q`$ | $`r\mathrm{}`$ | $`Q0`$ |
| {1} | $`r^\nu `$; $`0\nu <1`$ | $`\frac{2}{\pi \nu }\mathrm{sin}\left(\frac{\pi \nu }{2}\right)\mathrm{\Gamma }\left(1+\nu \right)Q^\nu `$ | + | + |
| {2} | $`\mathrm{ln}r`$ | $`\mathrm{ln}Q^1𝐂;𝐂=0.5772`$ | + | + |
| {3} | $`(\mathrm{ln}r)^n;`$$`n2`$ | $`\left(\mathrm{ln}Q^1𝐂\right)^n+\mathrm{\Delta }_n`$ | + | + |
| {4} | $`\frac{r^2}{r^2+a^2}`$ | $`e^{aQ}`$; $`a0`$ | + | + |
| {5} | $`e^{ar}`$; $`a0`$ | $`\frac{2}{\pi }\mathrm{arctan}\left(\frac{Q}{a}\right)`$ |  |  |

In two right columns we mark the correspondence of the function $`f(r)`$ at $`r\mathrm{}`$ to the Tauberian condition (S), as well as the fulfillment of condition (QMC) only in the IR region in the form (20). Note, that symbols ”+” and ”-” turn out to be completely correlated.

As it follows from the Table, in accordance with eq.(21), the class of admissible functions is rather narrow. For instance, it does not contain trigonometric functions and exponentials $`e^{ar}.`$ Only the first–line expression $`F_{\{1\}}`$ corresponds (up to a factor!) to the (QMC) rule. The second line’s one $`F_{\{2\}}=\mathrm{ln}(Q^1)𝐂,`$ (with $`𝐂`$ being the Euler constant) satisfying the Tauberian condition as $`Q0,`$ generally differs from $`f_{\{2\}}(1/Q),`$ especially in the region $`Q1.`$ The same is true for the line {3}; here the constant $`\mathrm{\Delta }_2`$ had been introduced before in eq. (19).

The next line {4} provides us with an example that satisfies the Tauberian condition (S), but severely violates the (QMC) rule for the whole function $`F_{\{4\}}.`$ It is instructive to compare the behavior of the Fourier image $`F_{\{4\}}(Q)=\mathrm{exp}(aQ)`$ with the “QMC–substituted” initial function $`f_{\{4\}}(1/Q)=(1+a^2Q^2)^1.`$ As it can be seen in Figure 1, the relative error being at $`aQ0.2`$ of an order of 15%, quickly increases and reaches the level of 30% at $`aQ1.`$

Only last example $`f_{\{5\}}`$ does not satisfy the Tauberian condition, while the corresponding limiting values $`f_{\{5\}}(\mathrm{})=F_{\{5\}}(0)=0`$ coincide.

To give some example more close to the realistic QCD case, consider the sine-Fourier transformation for the class of functions $`f(Q)`$ that satisfy the Källen–Lehmann spectral representation

$$f(q)F(r)=\frac{2}{\pi }_0^{\mathrm{}}\frac{dQ}{Q}\mathrm{sin}(Qr)_0^{\mathrm{}}\frac{d\sigma \rho (\sigma )}{\sigma +Q^2}$$
(22)
with the density $`\rho (\sigma ).`$ Changing the order of integration and performing the integration over $`Q`$ with the help of line {4} from the Table we arrive at

$$F(r)=_0^{\mathrm{}}\frac{\rho (\sigma )d\sigma }{\sigma }\left(1e^{r\sqrt{\sigma }}\right).$$
(23)
In the case of positive spectral density, this expression defines a monotonically rising function of $`r`$ with possible singularity as $`r\mathrm{}.`$

As an explicit example, we consider the analyticized invariant QCD coupling $`\overline{\alpha }(Q^2),`$ eq.(12) with the spectral density $`\rho _{\mathrm{APT}}(\sigma )[(\mathrm{ln}\sigma )^2+\pi ^2]^1`$ taken from the one–loop APT. For $`a_{\mathrm{APT}}=\beta _0\alpha _{\mathrm{APT}}`$ this yields

$$a_{\mathrm{APT}}\left(r\right)=_0^{\mathrm{}}\frac{d\sigma \left(1e^{r\sqrt{\sigma }}\right)}{\sigma \left[\left(\mathrm{ln}\sigma \right)^2+\pi ^2\right]}=1I\left(r\right);I\left(r\right)=_0^{\mathrm{}}\frac{e^{r\sqrt{\sigma }}d\sigma }{\sigma \left[\left(\mathrm{ln}\sigma \right)^2+\pi ^2\right]}.$$
(24)
The r.h.s. integral $`I(r)`$ resembles the Ramanujan ones

$$R(r)_0^{\mathrm{}}\frac{e^{rx}dx}{x[(\mathrm{ln}x)^2+\pi ^2]}=2_0^{\mathrm{}}\frac{e^{r\sqrt{\sigma }}d\sigma }{\sigma [(\mathrm{ln}\sigma )^2+4\pi ^2]}=\nu (r)e^r$$

expressible in terms of the special transcendental function $`\nu (x).`$ We shall use this proximity for analysis of the $`I(r)`$ behavior as $`r0.`$ The function $`\nu `$ asymptotics is well known . One has

$$R(r)1+\frac{1}{\mathrm{ln}r^2}+O(\frac{1}{\mathrm{ln}^2r^2})\text{as}r0.$$
(25)
The difference

$$\mathrm{\Delta }(r)=I(r)\frac{R(r)}{2}=3\pi ^2_0^{\mathrm{}}\frac{d\sigma }{\sigma }\frac{e^{r\sqrt{\sigma }}}{[(\mathrm{ln}\sigma )^2+\pi ^2][(\mathrm{ln}\sigma )^2+4\pi ^2]}$$

being positive, vanishes $`\mathrm{\Delta }(\mathrm{})=0`$ at infinity. At the same time, $`\mathrm{\Delta }(0)=1/4.`$ Hence

$$a_{\mathrm{APT}}(r)\frac{1}{\mathrm{ln}r^2}\text{as}r0\text{and}a_{\mathrm{APT}}(\mathrm{})=1.$$
(26)
It is instructive to compare $`\alpha _{\mathrm{APT}}`$ with the monotonous initial function

$$\overline{a}_{an}(Q^2)=\beta _0\overline{\alpha }(Q^2)=_0^{\mathrm{}}\frac{\rho _{\mathrm{APT}}(w^2)dw^2}{w^2+Q^2}=\frac{1}{\mathrm{ln}(Q^2)}+\frac{1}{1Q^2},$$

$$a_{an}(0)=1;a_{an}(Q^2)\frac{1}{\mathrm{ln}Q^2}\text{as}Q^2\mathrm{}$$
(27)
in the coordinates $`r=1/Q.`$

Such a comparison (see Fig. 2) reveals a puzzling similarity of both the functions $`a_\mathrm{D}(1/Q)`$ and $`a_{an}(Q^2),`$ that could be essentially improved by changing $`a_\mathrm{D}(1/Q)`$ for $`a_\mathrm{D}(c_F/Q).`$ In particular, the relative error in the region $`4Q/\mathrm{\Lambda }70`$ is reduced from 30% to 10%. This produces an impression that one has a strong argument for supporting the use of the correspondence rules (QMC) and (17) for the qualitative estimate of Fourier image of functions with an “adequate” — to eq.(21) — asymptotic behavior. Unhappily, this impression is erroneous. For example, the analysis of the family of functions

$$f(q^2)=\frac{1}{\mathrm{ln}^2(q^2)+b^2};q^2=Q^2/\mathrm{\Lambda }^2$$

with adequate asymptotics reveals888Private communication by Dr. A.V. Nesterenko. that similarity like in Figure 2 represents a “puzzling exclusion” of usual case, which, typically, is far even from very approximate similarity like the one in Figure 1.

Hence, the (QMC) rule, generally, does not provide us with some reasonable means for qualitative estimation of the Fourier image behavior in the region far from the asymptotic one even for functions satisfying the Tauberian condition.

### 3.3 The “Schrödinger functional QCD coupling”

To analyze by nonperturbative means the infrared behavior of QCD, the “ALPHA collaboration” uses the functional integral approach (both in the quenched QCD version and with two massless flavors). It works with the Schrödinger functional (SF) defined in the Euclidean space–time manifold in a specific way: all three space dimensions are subject to periodic boundary conditions, while the “time” one is singled out — the gauge field values on the “upper” and “bottom” lids differ by a phase factor with the parameter $`\eta .`$ Then, the renormalized coupling $`\alpha _{\mathrm{SF}}`$ is defined via the derivative $`\mathrm{\Gamma }^{}=\mathrm{\Gamma }/\eta `$ of the effective action $`\mathrm{\Gamma }=\alpha ^1\mathrm{\Gamma }_0+\mathrm{\Gamma }_1+\alpha _s\mathrm{\Gamma }_2+\mathrm{}`$ as (cf. eq.(8.3) in ref.) a function in the distance representation $`\alpha _{\mathrm{SF}}(L)=\mathrm{\Gamma }_0^{}/\mathrm{\Gamma }^{}`$ with $`L`$ being the spatial size of the above–mentioned manifold.

Quite fresh results reveal the steep rise of the SF $`\alpha _{\mathrm{SF}}(L)`$ coupling with $`L`$ in the region $`\overline{\alpha }_{\mathrm{SF}}1.`$ Here, the analytic fit  to the numerically calculated behavior of $`\overline{\alpha }_{\mathrm{SF}}`$ has an exponential form

$$\overline{\alpha }_{\mathrm{SF}}(L)e^{mL}$$
(28)
with $`m2.3/L_{\mathrm{max}}`$ and $`L_{\mathrm{max}}`$ (a reference distance in the region of sufficiently weak coupling) indirectly defined via the condition $`\overline{\alpha }_{\mathrm{SF}}(L_{\mathrm{max}})=0.275.`$ For a discussion of the momentum–transfer QCD behavior, in the papers of ALPHA collaboration the “quantum–mechanical correspondence” rule is used in the form

$$L1/\mu $$
$`(QMC\mathrm{`})`$
with $`\mu `$ practically treated as a reference momentum transfer value. This way of transition from the distance to the momentum transfer picture is equivalent to the one discussed above in Section 3.1. It works quite well in the UV region as far as $`\mathrm{ln}^1Q^2`$ behavior is compatible with the Tauberian theorem. Nevertheless, in some precise consideration, like in numerical relation between various scales999This important paper was brought to our attention by Dr. U.Wolff. His friendly assistance is gratefully acknowledged., one should take into account the modification of scale according to eq.(17).

At the same time, the steep rising function of the type (28) does not fit to the (S) condition of this theorem. Due to this the IR (i.e., as $`Q^20`$) behavior needs a more elaborate analysis.

### 3.4 On the representation of the ALPHA results in the IR region

Generally, there are two different standpoints for discussing this transition for numerical simulation results obtained on a finite lattice of size $`L.`$

The first, simple-minded one treats the obtained numerical results and their analytic description (28) as an approximation to some limit with the continuous function $`\overline{\alpha }_{\mathrm{SF}}(L)`$ that is subject to an integral Fourier transformation. On the other hand, as far as a lattice boundary condition is a periodical one, it is possible to use a Fourier series instead of the Fourier integral.

In what follows, we shall try to discuss the possible Fourier image of $`\overline{\alpha }_{\mathrm{SF}}(L)`$ having in mind both the possibilities.

To start with the integral Fourier transformation, we represent the ALPHA “distance running coupling” $`\overline{\alpha }_{\mathrm{SF}}`$ by the sum of two terms:

$$\overline{\alpha }_{\mathrm{SF}}(L)=\alpha _{\mathrm{PT}}(L)+\alpha _{\mathrm{AL}}(L)$$

with $`\alpha _{\mathrm{PT}},`$ a perturbation contribution, and $`\alpha _{\mathrm{AL}},`$ an essentially nonperturbative part.

As far as results of all nonperturbative calculations — by both the numerical lattice simulation ones and solving the Schwinger–Dyson equations (SDE) — reveal no traces of unphysical singularities, we, on the one hand, change the first perturbative term $`\alpha _{\mathrm{PT}}`$ for some regular expression $`\alpha _{\mathrm{PTF}}`$ (like the “freezed” one (24) in the Analytic Perturbation Theory or some other smooth ones like those emerging from the “effective massive glueball model”  or from the SDE solving).

On the other hand, we approximate the second, essentially nonperturbative, term by expression of type

$$\alpha _{\mathrm{AL}}(L)\alpha _k(L)=C_k\frac{\pi }{2}\left(\frac{L}{L_m}\right)^ke^{m(LL_m)}.$$
(29)
It is close to (28) and admits further explicit integration. Here, $`k1`$ is small integer, and the $`mL_m2.0`$ and $`C_k`$ paremeter values follow from results of numerical lattice simulations. For example, $`C_10.013.`$

That is

$$\alpha _{\mathrm{SF}}(L)=\alpha _{\mathrm{PTF}}(L)+\alpha _k(L).$$
(30)
For the Fourier image of regularized $`\alpha _{\mathrm{PT}\mathrm{R}}`$ we assume, qualitatively, the momentum transfer behavior related by the (QMC) rule

$$\overline{\alpha }_{\mathrm{PT}\mathrm{R}}(Q)𝔽_{sin}[\alpha _{\mathrm{PTF}}](Q)=\alpha _{\mathrm{PT}\mathrm{R}}(1/Q)$$
(31)
with a finite IR limit like in (27)

$$\overline{\alpha }_{\mathrm{PT}\mathrm{R}}(0)=C;0<C<\mathrm{}$$
(32)
which is supported by the second illustration of Section 3.2 see Figure 2.

To perform transformation (14) for $`\alpha _k(L),`$ one needs some regularization. To this goal, we shall insert the cutoff factor101010Strictly speaking, this exponential regularization corresponds to the generalized Fourier transformation — see, e.g., Section 1.3. in ref..

$$exp\{(m+\mu )\theta (L\xi L_m)(\xi L_mL)\};\xi =2.5÷3,\mu 0$$

into the integrand of the r.h.s in eq. (14). Here, parameters $`\xi `$ and $`\mu ,`$ regulate “the place of switching-on” and the intensity of the cutoff.

Then, the “ALPHA coupling function” in the momentum picture can be represented as a sum of three terms

$$\overline{\alpha }_{\mathrm{SF}}(Q)=\overline{\alpha }_{\mathrm{PTF}}(Q)+\overline{\alpha }_{\mathrm{k},\mathrm{reg}}(Q)+\overline{\alpha }_{\mathrm{k},\mathrm{sing}}(Q;\mu )$$
(33)
with the first one being defined by (31) and two others can be obtained from expressions (29) taken at $`k=1`$:

$$\overline{\alpha }_{1,\mathrm{reg}}\left(Q\right)=\frac{C_1}{L_m}_{L_m}^{\xi L_m}𝑑L\mathrm{sin}\left(QL\right)e^{mL}=\frac{C_1}{L_m}\left[f_1(Q,\xi L_m)f_1(Q,L_m)\right];$$
(34)
$$\overline{\alpha }_{1,\mathrm{sing}}(Q;\mu )=e^{m\xi L_m}\frac{C_1}{L_m}_{\xi L_m}^{\mathrm{}}𝑑L\mathrm{sin}\left(QL\right)e^{\mu \left(\xi L_mL\right)}=\frac{C_1}{L_m}\phi _1(Q,\xi L_m;\mu )$$
(35)
by appropriate differentiation with respect to $`m.`$  Here,

$$f_1(Q,L)=e^{mL}\frac{m\mathrm{sin}\left(QL\right)Q\mathrm{cos}\left(QL\right)}{m^2+Q^2},$$

$$\phi _1(Q,L;\mu )=e^{mL}\frac{Q\mathrm{cos}\left(QL\right)+\mu \mathrm{sin}\left(QL\right)}{\mu ^2+Q^2}.$$

In the case of the periodical function with a period related to $`\xi L_m`$ the transformation results in the Fourier series rather than the Fourier integral and the third term in (33) is absent.

The most important qualitative feature of the functions $`f_k(Q,L)`$ and $`\phi _k(Q,L;\mu )`$ is their IR behavior. All the functions generally tend to zero linearly with $`Q0.`$ The only exception is the case of $`\mu =0`$ when one has a power singularity $`\phi _k(Q0,L;0)1/Q.`$

By combining this result with (32) we conclude that $`\overline{\alpha }_{\mathrm{SF}}(Q)`$ in the IR region can have a finite limit or the first order pole (the latter — only for the case of integral Fourier transformation), contrary to the exponential growth $`\mathrm{exp}(m/Q)`$ that could be anticipated from some results of the ALPHA collaboration — we mean, e.g., transition from Fir.4 to Fig.3 in Ref..

On a more general ground, one can argue that the exponential growth of the QCD coupling with $`L`$ is the utmost steep possible one. In particular, for the $`\mathrm{ln}\alpha (L)L^\nu ,\nu >1`$ regime there is no known mathematical means for defining a Fourier transformation. Vice versa, for the $`\mathrm{exp}\{m/Q\}`$ IR asymptotic behavior it is impossible to construct any Fourier transformation and “return” to the $`L`$–picture.

## 4 Discussion

Our first observation concerns the issue of unphysical singularities in the QCD effective coupling and related QFT quantities like the propagator amplitudes. These singularities are inconsistent with integral transformations. In particular, the well-known unphysical singularity in the region $`Q\mathrm{\Lambda }300400\mathrm{GeV}`$ prevents the common QCD perturbative effective coupling $`\overline{\alpha }_s(Q^2)`$ from a straightforward performing of the integration procedure necessary for transition to the distance representation by the Fourier transformation. This gives us an additional theoretical argument against of existence of unphysical singularities in the physically reasonable theories like QED and QCD. Remind here, that all the QCD nonperturbative calculations — by both the numerical lattice simulation and the SDE solving — reveal no traces of unphysical singularities.

The second result based on the analysis of the Fourier transformation deals with the quantum–mechanical correspondence rule

$$r1/Q$$
$`(QMC)`$
relating the asymptotic behavior of a function $`f(r)`$ as $`r\mathrm{}`$ and of its Fourier transform $`F(Q)`$ as $`Q0.`$ It has been confirmed that this rule, being a reasonable guide for some class of asymptotics (the power and logarithmic type), has its rigid limits of applicability.

First, even for the function with admissible asymptotic behavior, in the region not very close to the singularity the (QMC) rule yields only a qualitative correspondence, as it follows from our Figure 1.

Second, it is not valid at all for wide class of asymptotic behaviors violating the so–called Tauberian conditions, like the exponential ones.

In particular, the exponentially rising long-range behavior of QCD coupling in the distance representation

$$\alpha _{\mathrm{SF}}(L)e^{mL}$$

observed by ALPHA collaboration on the basis of the lattice simulation of the Schrödinger functional, according to our analysis can correspond in the momentum (transfer) picture to the

a) finite or b) “slightly singular” $`1/Q`$ (ALPHA–IR)

IR asymptotics.

This means that these long–distance results, being properly translated to the IR region, qualitatively, will not be so far from the results of other groups111111See, e.g., refs. and short discussion of their difference in . that perform lattice simulation calculations (partially supported by solution of appropriate truncated Schwinger–Dyson equations) for the functional integral defined in the momentum representation.

From the physical point of view, in our opinion, there are at least two issues that should be mentioned in connection with the QCD infrared asymptotic behavior.

First, we have to remember that the region of $`Q500\mathrm{MeV},`$ physically, corresponds to distances $`r10^{13}cm,`$ that is to the hadronic scales. Here, all the QCD notions, like gluonic and quark propagators, seem to be meaningless. Even in a more moderate region $`0.5\mathrm{MeV}Q3\mathrm{GeV}`$ of strong QCD interaction there arises a question of physical meaning of nonperturbative QCD functions, including the effective coupling one.

The mentioned above results for the effective QCD coupling obtained by a numerical lattice simulation of the path QCD integral in the momentum representation are formulated by the “common QFT language” using the vertices with fixed dynamics, like, e.g., in  for the QCD model with two massive quarks. There, an invariant coupling $`\overline{g}(Q^2)`$ is defined on the basis of the gluon–quark vertex $`\mathrm{\Gamma }_{qgl}(0;Q^2,Q^2)`$ in the particular MOM scheme with gluon momentum equal to zero. The invariant coupling function thus defined suffers from the usual drawback of MOM schemes — the gauge dependence. Nevertheless, it can be, in principle, considered as directly corresponding to some definite physical situation (being incorporated into a series for some observable with gauge–dependent coefficients).

Second, it seems to be reasonable to relate the IR behavior of the QCD functions with the confinement phenomenon. Here, it is possible to appeal to the so–called Kugo–Ojima condition that, physically, corresponds to the absence of “open colour” in the asymptotic states. In the QCD language, this yields the vanishing of the gluon and quarks fields renormalization constants, that, in turn, is equivalent to the zero IR limit of corresponding QCD propagators. Such a behavior has been observed in the most of the “lattice–simulation QCD papers”. Quite recently it has been supported by Orsay group on the basis of an instanton liquid model and, in a sense, by analysis of the $`\tau `$ decay data.

In this context, the (ALPHA–IR,a) IR behavior seems to be a quite reasonable possibility to correlate all above-mentioned lattice simulation results with the each others and with the physics of confinement.

Acknowledgements

The author is indebted to I.Ya. Aref’eva, Yu.N. Drozzhinov, S.V. Mikhailov, M. Müller–Preussker, O. Pène, A.A. Slavnov, V.S. Vladimirov and B.I. Zavialov for valuable advice as well as to A.V. Nesterenko for stimulating discussion and help in numerical calculations. This research has been partially supported by grants of the Russian Foundation for Basic Research (RFBR projects Nos 02-01-00601 and 00-15-96691) and by CERN–INTAS grant No 99-0377.


text: # Braiding structures on formal Poisson groups and classical solutions of the QYBE