Photoionization of bonding and antibonding-type atom-fullerene hybrid states in Cd@C$_{60}$ vs Zn@C$_{60}$60

TL;DR

This paper investigates the photoionization properties of Cd@C60 and compares them with Zn@C60, revealing hybridization effects and plasmonic interactions through advanced theoretical calculations.

Contribution

It introduces a detailed theoretical analysis of hybridized atom-fullerene states and their photoionization, highlighting differences between Cd@C60 and Zn@C60.

Findings

Hybridization of Cd 4d state with C60 π symmetry is significant.

Photoionization cross sections show plasmonic and cavity oscillation effects.

Cd@C60 exhibits distinct photoionization behavior compared to Zn@C60.

Abstract

Powerful hybridization of the Cd 4$d$ state with the $d$-angular momentum state of C$_{60}$ $\pi$ symmetry is found in the local density approximation (LDA) structure of Cd@C$_{60}$ ground state. The photoionization of the resulting symmetric and antisymmetric levels are computed using the time dependent LDA method to include electron correlations. Cross sections exhibit effects of the C$_{60}$ plasmonic motion coherently coupled to the diffraction-type cavity oscillations induced by local emissions from C$_{60}$. The Cd@C$_{60}$ results exhibit a substantial difference from our previous results for Zn@C$_{60}$.