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.
@article{arxiv.cond-mat/0411566,
title = {Endohedal fullerenes C60 and C82 with silver},
author = {V. S. Gurin},
journal= {arXiv preprint arXiv:cond-mat/0411566},
year = {2007}
}