ENDOHEDRAL FULLERENES C60 AND C82 WITH SILVER

The models of endofullerenes C-60 and C-82 with silver atom or diatomic silver are calculated with ab initio methods including the full geometry optimization. Ag@C-60 is the bound system with positive binding energy while Ag-2@C-60 is not bound because of strong geometrical strain. In Ag@C-60 silver atom has the off-center position for the lowest energy model, and the whole structure reduces the symmetry from I-h down to C-1. The endo-structures with the C-82 cage can exist with both mono- and diatomic silver interiors. Electronic charge is transferred from the carbon cage to silver.