Photoionization of Endohedrals with account of fullerenes polarization

TL;DR

This paper calculates the photoionization cross-section of endohedral atoms inside fullerenes, incorporating the effects of fullerene polarization on the photon beam and electron wave functions, revealing significant increases near the ionization threshold.

Contribution

It introduces a method to include fullerene polarization effects in photoionization calculations of endohedral atoms, combining static and dynamic polarization with RPAE.

Findings

Polarization effects significantly increase cross-section near threshold.

Fullerene polarization modifies incoming photon beam and electron wave functions.

The approach is demonstrated on Ar@C60 and Xe@C60.

Abstract

We have calculated photoionization cross-section of endohedral atoms A@CN. We took into account the polarizability of the fullerene electron shell CN that modifies the incoming photon beam and the one-electron wave functions of the caged atom A. We employ simplified versions of both static and dynamic polarization. The properly modified one-electron wave functions became a starting point of the account of the multi-electron correlations in the frame of the random phase approximation with exchange (RPAE). We treat atomic and fullerenes polarization that act upon photoelectron similarly, substituting them by static polarization potential. The photon beam polarizes the fullerene. This effect is accounted for introducing a polarization factor. As concrete objects, we have considered Ar and Xe atoms inside fullerene C60. Inclusion of polarization prominently increases the photoionization cross-section mainly close to the threshold.