Ab initio calculation of endohedral fullerenes with various metal atoms

TL;DR

This study uses ab initio calculations to explore how different metal atoms inside C60 fullerenes affect their structure and electronic properties, revealing off-center atom positions and charge transfer characteristics.

Contribution

It introduces a computational model for endofullerenes with various metals and analyzes the influence of endoatom nature on their structural and electronic features.

Findings

Endoatoms prefer off-center positions within C60.

Charge transfer varies significantly with different metals.

Ionization potentials and atomic radii influence endofullerene properties.

Abstract

The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and all-electronic basis sets assuming arbitrary symmetry distortion (C1 point group). All models display the off-center position for the endoatoms and the charge transfer between M and the carbon cage strongly dependent on the nature of endoatoms. Ionization potentials and atomic radii are proposed as the basic factors providing the properties of endofullerenes