Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

TL;DR

This study uses density functional theory to investigate inter-Coulombic decay resonances in the photoionization of Cl@C60, revealing how hybridization influences these resonances in an open-shell atom within a fullerene.

Contribution

First DFT-based analysis of ICD resonances in an open-shell atom inside a fullerene cage, exploring hybrid Auger-ICD resonances and their dependence on level hybridization.

Findings

Hybrid Auger-ICD resonances are influenced by level hybridization.

Different classes of ICD resonances were identified and characterized.

Comparison with Ar@C60 highlights the role of hybridization in resonance properties.

Abstract

Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene cage. Three classes of resonances are probed: (i) Cl inner vacancies decaying through C60 outer continua, (ii) C60 inner vacancies decaying through Cl outer continua, and (iii) inner vacancies of either system decaying through the continua of Cl-C60 hybrid levels, the hybrid Auger-ICD resonances. Comparisons with Ar@C60 results reveal that the properties of hybrid Auger-ICD resonances are affected by the extent of level hybridization.