Calculation of geometrical and spin features of a series of metal-endofullerenes

TL;DR

This study uses first-principles calculations to analyze the geometrical and electronic features of various metal-endofullerenes, focusing on off-center positions, effective charges, and spin densities.

Contribution

It provides a comparative analysis of geometrical and spin properties of M@C60 endofullerenes using advanced quantum chemical methods.

Findings

Ag@C60 and Cu@C60 exhibit notable spin densities.

Off-center positions of endoatoms influence electronic properties.

Geometrical distortions are analyzed under arbitrary symmetry assumptions.

Abstract

A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-electronic basis set (M = Li, Na, Cu). An arbitrary symmetry distortion (down to C1 point group) was assumed. The geometrical and electronic properties of M@C60 are compared for this series of endoatoms including the off-center position of enoatoms within C60, effective charges and spin density. The latter values are featured for Ag@C60 and Cu@C60.