Endohedal fullerenes C60 and C82 with silver

TL;DR

This study uses ab initio calculations to explore the structural stability and electronic properties of silver endohedral fullerenes C60 and C82, revealing stable configurations with charge transfer from carbon cages to silver.

Contribution

It provides the first ab initio analysis of silver endohedral fullerenes, detailing their geometries, stability, and charge transfer characteristics.

Findings

Ag@C60 is a stable bound system with positive binding energy.

Ag2@C60 is unstable due to geometrical strain.

Silver atoms are located off-center within the cages, reducing symmetry.

Abstract

The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while Ag2@C60 is not because strong geometrical strain. Silver atom is located at some distance from the cage center in the lower-energy model, and the structure reduces the symmetry. The endo-structures with the C82 cage can exist with both mono- and diatomic silver. Electronic charge transfer in all structures occurs from the carbon cage to silver.