Self-Consistent Hartree–Fock Approach to Electronic Structure of Endohedral Fullerene Ar@C₆₀

Abstract

Results of the first self-consistent calculation of electronic structure of endohedral fullerenes within the Hartree-Fock approximation are presented. The case study is Ar@C₆₀. A phenomenon of the significant hybridization of the valent shell of the confined atom due to the presence of the fullerene core is observed. It is shown that the exchange interaction between all electrons of the endohedral compound plays a significant role in the process of hybridization. It is also shown that the hybridization of the atomic valent shell leads to the significant charge redistribution inside the endohedral compound.

Keywords:

• Endohedral fullerene
• electronic structure
• Hartree-Fock approximation
• Jellium model
• hybridization

Acknowledgment

A. V. Verkhovtsev would like to thank the Deutscher Akademischer Austausch Dienst (DAAD) for financial support.