Encaged atoms cages

An alternative simple modeling of doped fullerenes, specifically, A C6o, was developed initially in [34]. It was then used extensively in a number of photoionization studies of thus encaged atoms [34 41], The method is based on approximating the C60 cage by a spherical potential V(r) which differs from zero only within an infinitesimally thin wall of a sphere of radius RC/ the latter being considered the C60 radius, Rc = 6.639 au [47] ... 

Here, Iq is the electron affinity of C60 (Iq = 2.65 eV [50]). Thus, the 5-potential model ignores the finite thickness nature of the carbon cage within the model, A = 0. Furthermore, in the framework of this model, the size of the embedded atom ra is considered to be so small, compared to the size of C60, that the ground state electronic wavefunctions of the embedded atom coincide exactly with those for a free atom. In other words, the model assumes no interaction between the ground state encaged atom and the carbon cage at all. Therefore, the model is applicable only to the deep inner subshells of the encaged atom. As for the carbon atoms from... 

In the framework of the A-potential model, combined with the frozen-cage approximation, the problem is solved simply. Namely, HF wavefunctions and energies of the encaged atom, solutions of the extended to encaged atoms Hartree-Fock equations (2), must be substituted into corresponding formulae for the photoionization of an nl subshell of the free atom, Equations (18)-(26), thereby turning them into formulae for the encaged atom (to be marked with superscript " A") rrni(o>) —> a A(co), Pni(fi>) Yni o>) - and 8ni((o) - 8 A(co). This accounts... 

Thus, F(oj) has a complicated codependence. The latter will be mirrored in the photoionization cross section of the encaged atom. Correspondingly, the photoionization cross section of the encaged atom in the dynamical-cage approximation might differ greatly from that in the frozen-core approximation, both quantitatively and qualitatively. 

The RRPA calculated [29] valence ras photoionization cross sections for both the free and encaged atoms, at the frozen-cage approximation level, are displayed in Figures 22-24. To demonstrate the importance of electron... 

In summary, despite the assumption of a zero thickness A of the fullerene cage [38,39] being an obvious drawback of the quantum mechanical model, this model seems to be more realistic than the discussed classical models of the C cage [43,44], Correspondingly, in the present paper, the screening factor F(co) from [38,39] is used whenever the dynamical-cage approximation is deemed to be appropriate for the calculation of the photoionization of the atom encaged in Cm-... 

The above discussion was focused on confinement resonances, whether regular or Coulomb, in the photoionization spectra of atoms encaged in a neutral or charged C60 carbon cage. 

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