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Endohedal fullerenes C60 and C82 with silver

V. S. Gurin
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Abstract

The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while Ag2@C60 is not because strong geometrical strain. Silver atom is located at some distance from the cage center in the lower-energy model, and the structure reduces the symmetry. The endo-structures with the C82 cage can exist with both mono- and diatomic silver. Electronic charge transfer in all structures occurs from the carbon cage to silver.

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V. S. Gurin. 2004-11-22. Endohedal fullerenes C60 and C82 with silver. https://arxiv.org/abs/cond-mat/0411566

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