First prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms

TL;DR

This paper predicts the inter-Coulombic decay process of C60 inner vacancies in endofullerenes, highlighting the role of hybrid states and coherence effects, with implications for photoelectron spectroscopy studies.

Contribution

It introduces the first theoretical prediction of inter-Coulombic decay in C60 inner vacancies considering the continuum of confined atoms, emphasizing hybrid state coherence.

Findings

ICD is predicted as the dominant decay process for C60 inner vacancies.

Hybrid states show coherence between ICD and ETMD processes.

Resonance strengths suggest experimental accessibility via photoelectron spectroscopy.

Abstract

Considering the photoionization of Ar@C60 and Kr@C60 endofullerenes, the decay of C60 innershell excitations through the outershell continuum of the confined atom via the inter-Coulombic decay (ICD) pathway is detailed. Excitations to atom-C60 hybrid states demonstrate coherence between ICD and electron-transfer mediated decay (ETMD). This should be the dominant above-threshold decay process for a variety of confined systems, and the strength of these resonances is such that they should be amenable for study by photoelectron spectroscopy.