Endohedal Fullerenes C 60 and C 82 with Silver

The models of endofullerenes C 60 and C 82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C 60 is a bound system with positive binding energy while Ag 2 @C 60 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 C 82 cage can exist with both mono-and diatomic silver. Electronic charge transfer in all structures occurs from the carbon cage to silver.