Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60. (2nd July 2021)

• Record Type: Journal Article
• Authors: De, Ruma; Ali, Esam; Manson, Steven T; Chakraborty, Himadri S
• Is Part Of: Physica scripta. Volume 96:Number 10(2021)
• Publication Date: 2021-07-02
• Subjects: resonances -- photoionizations -- DFT -- ICD -- Endofullerene -- Auger-ICD -- hybridization; Physics -- Periodicals; 530.05
• DOI: 10.1088/1402-4896/ac0e06
• Languages: English
• ISSNs: 0031-8949

Abstract

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.