Electron vacancy-level dependent hybrid photoionization of F-@C60+ molecule

TL;DR

This study reveals that in F@C60+, the hybrid photoionization properties depend strongly on the electron vacancy level, showing significant hybridization effects when the vacancy is in a specific C60 level, unlike other halogen@C60+ cases.

Contribution

It identifies an exception to previous rules by demonstrating vacancy-level dependent hybridization effects in F@C60+ photoionization.

Findings

Strong hybridization occurs when the vacancy is in a C60 level involved in hybridization.

Weak hybridization is observed when the vacancy is in a pure C60 level.

The phenomenon may be general to other atom-fullerene compounds.

Abstract

Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally confined in C60 are different before and after an electron transfers from C60 to the halogen. It was further found as a rule that the ionization dynamics is insensitive to the C60 level the electron originates from to produce X-@C60+. In the current study, we report an exception to this rule in F@C60. It is found that when the electron vacancy is situated in the C60 level that participates in the hybridization in F-@C60+, the mixing becomes dramatically large leading to strong modifications in the photoionization of the hybrid levels. But when the vacancy is at any other pure level of C60, the level-invariance is retained showing weak hybridization. Even though this case of F@C60 is an anomaly in the halogen@C60 series, the phenomenon can be more general and can occur with compounds of other atoms caged in a variety of fullerenes. In addition, possible experimental studies are suggested to benchmark the present results.