Random phase approximation with exchange for the photoionization of confined atoms: Xe in C_{60} fullerene

TL;DR

This study uses the RPAE method to analyze the photoionization of Xe atoms confined inside C60 fullerenes, revealing stronger confinement resonances compared to previous models.

Contribution

It introduces an improved model for the C60 potential and demonstrates enhanced correlated confinement resonances in Xe@C60 photoionization calculations.

Findings

Stronger confinement resonances observed with the new model.

Comparison shows increased accuracy over previous calculations.

Enhanced understanding of electron correlation effects in confined atoms.

Abstract

Photoionization of a Xe atom confined inside C$_{60}$ has been studied using the random phase approximation with exchange (RPAE) method. The C$_{60}$ fullerene has been descr ibed by an attractive short range spherical well with potential $V(r)$, given by $V(r)=-V_ 0$ for $r_i<r<r_0$, otherwise $V(r)=0$ where $r_i$ and $r_0$ are respectively, the inner and outer radii of the spherical shell. The radial parts of the wave funct ion in the three regions $r<r_i$, $r_i<r<r_0$ and $r>r_0$ have been obtained by solving the Schr\"{o}dinger equation using both regular and irregular solutions and the continuous boundary conditions at $r_i$ and $r_0$. The photoionization cross sections for the Xe 4d, $5s$ and $5p$ ele ctrons in the Xe@C$_{60}$ endohedral molecule have been evaluated and compared with those of the photoionization for the free Xe atom and other previo us calculations for the Xe@C$_{60}$ fullerene. Our method surmounted the weaknesses of the previous model potential calculation s and demonstrated significantly stronger correlated confinement resonances for the Xe@C$_{60}$ photoionization.