Photoemission from hybrid states of Cl@$C_{60}$ before and after a stabilizing charge transfer

Abstract

Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. Cross sections for atom-fullerene hybrid photoemission studied show the effects of the hybridization symmetry, the giant plasmon and the molecular cavity. Comparisons with the results of Ar@$C_{60}$ provide insights in the role of a shell-closing electron and its influence on the dynamics. The results for Cl@$C_{60}$ are further compared with those of a more stable, lower energy configuration that results after a $C_{60}$ electron transfers to Cl forming Cl$^-$@$C_{60}^+$. This comparison reveals noticeable differences in the ionization properties of the antibonding hybrid state while the bonding hybrid remains nearly unaltered showing a magnification covering the entire giant plasmon energy range.