Polarization of the C${}_{60}$ cage by the photoelectron, interior static polarization of C${}_{60}$ by the ion-remainder and atomic-core relaxation in $A$@C${}_{60}$ photoionization

Abstract

Photoionization cross sections, photoelectron angular-asymmetry parameters and photoionization time delays for $A$@C${}_{60}$ endohedral atoms are studied with account for both the individual and combined effects of dipole static polarization (DSP) of C${}_{60}$ by the outgoing photoelectron, interior static polarization (ISP) of C${}_{60}$ by the ion-remainder, $A^{+}$, and atomic-core relaxation of the encapsulated atom upon its ionization. It is unraveled that the DSP effect is weak; it changes the phase of confinement-resonant oscillations in ${\sigma }_{n\ell }$, ${\beta }_{n\ell }$ and ${\tau }_{n\ell }$ without generally noticeable changes in their magnitudes, unless ${\sigma }_{n\ell }$ concentrates a relatively large part of oscillator strength of the continuum spectrum near threshold. This is counter-intuitive in view of a large dipole static polarizability of C${}_{60}$, $\alpha >800$ $a.u.$. Furthermore, it is demonstrated that the DSP effect results in the transmission of a part of oscillator strength of the continuum spectrum of $A$@C${}_{60}$ into its discrete spectrum. It is shown that the DSP effect is counteracted by ISP. Possible reasons behind the made findings are provided. Photoionization of Xe@C${}_{60}$, Ne@C${}_{60}$, H@C${}_{60}$ and some hypothetical C${}_{60}^{-}$ fullerene anions is chosen as a case study. For Xe@C${}_{60}$, the role of atomic-core relaxation of the ionized encapsuled Xe${}^{+}$-ion-remainder on the $4d$ photoionization of Xe@C${}_{60}$ is revealed to be of utter significance, as in free Xe. The random phase approximation with exchange (RPAE) and generalized RPAE were used in the study. The C${}_{60}$ cage is modelled by a spherical attractive potential of a certain inner radius, thickness and depth. Its dipole static polarization potential is approximated by the Bates dipole static potential.

16 pages, 19 figures, regular paper