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

Alexey V. Verkhovtsev; Roman G. Polozkov; Vadim K. Ivanov; Andrei V. Korol; Andrey V. Solov'yov

doi:10.1016/j.nimb.2011.10.071

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arXiv · 1108.0918

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

Alexey V. Verkhovtsev·Roman G. Polozkov·Vadim K. Ivanov·Andrei V. Korol·Andrey V. Solov'yov

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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.

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Alexey V. Verkhovtsev, Roman G. Polozkov, Vadim K. Ivanov, Andrei V. Korol, Andrey V. Solov'yov. 2011-08-03. Role of exchange interaction in self-consistent calculations of endohedral fullerenes. https://doi.org/10.1016/j.nimb.2011.10.071

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