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

[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.

[发布日期] 2012-05-15

[效力级别]  Proceedings Paper

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