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

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:279

Article; Proceedings Paper

Verkhoytsey, Alexey V.¹  Polozkoy, Roman G.¹  Iyanoy, Vadim K.¹  Korol, Andrei V.²  Soloy'yoy, Andrey V.² 

[1] St Petersburg State Polytech Univ, St Petersburg 195251, Russia

[2] Frankfurt Inst Adv Studies, D-60438 Frankfurt, Germany

关键词: Endohedral fullerene;    Electronic structure;    Hartree-Fock approximation;    Jellium model;    Hybridization;   

DOI  :  10.1016/j.nimb.2011.10.071

来源: Elsevier

【 摘 要 】

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. (C) 2011 Elsevier B.V. All rights reserved.

【 授权许可】

Free