Asymmetry of Endofullerenes with Silver Atoms

TL;DR

This study uses ab initio calculations to analyze the structural stability and electronic properties of silver endofullerenes, revealing that asymmetrical structures are more stable with unique charge and spin characteristics.

Contribution

It provides the first detailed ab initio analysis showing asymmetrical Ag@C60 endofullerenes are more stable than symmetrical ones.

Findings

Asymmetrical Ag@C60 (C1) is the most stable structure.

Silver atom exhibits low negative charge and high spin density.

Symmetrical structures are less stable.

Abstract

A series of endofullerenes Ag@C60 with different symmetry are calculated at ab initio level. The lowest energy structure is completely asymmetrical one (C1), in which the endo-atom has noticeably off-centre position. The symmetrical structures are less stable. Silver atom in the Ag@C60 (C1) endofullerene has the low negative charge and high spin density.