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

TL;DR

This study investigates how various polarization effects influence photoionization processes in endohedral atoms like Xe@C60, revealing that static polarization effects are generally weak but can alter phase and oscillator strength distributions.

Contribution

It provides a detailed analysis of the combined effects of dipole static polarization, interior static polarization, and atomic-core relaxation on photoionization in C60-encapsulated atoms, using advanced theoretical models.

Findings

Dipole static polarization weakly affects magnitudes but alters phases of oscillations.

Interior static polarization counteracts the dipole static polarization effects.

Atomic-core relaxation significantly influences photoionization of encapsulated Xe.

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 $\rm 4d$ 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.