Role of exchange interaction in self-consistent calculations of endohedral fullerenes

TL;DR

This paper presents the first self-consistent Hartree-Fock calculations of endohedral fullerene Ar@C60, showing that exchange interactions significantly alter the electronic structure and charge distribution inside the molecule.

Contribution

It introduces the first self-consistent Hartree-Fock approach for endohedral fullerenes, highlighting the importance of exchange interactions in their electronic structure.

Findings

Exchange interaction causes significant charge redistribution.

Hartree-Fock results differ notably from local density approximation.

Accurate exchange treatment modifies atomic valence shells.

Abstract

Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent description for the first time. It is shown that the accurate account of the exchange interaction between all electrons of the compound leads to the significant modification of the atomic valent shell which causes the noticeable charge redistribution inside the endohedral compound.