ENDOFULLERENES M@C60 WITH DIFFERENT MONOVALENT METALS

Abstract

Endofullerenes M@ C 60 with M = Li , Na , Ag are considered theoretically at the ab initio level. The electronic structure is calculated to reveal effects of the nature of metal atoms inside C60 upon features of the minimum energy endostructures. The Hartree–Fock and DFT methods with all-electronic ( Li and Na ) and effective core potential ( Ag ) basis sets were used admitting an arbitrary symmetry distortion (down to the C 1 point group). All structures display the off-center position of the endoatoms. The charge transfer between metal atoms and the carbon cage is also strongly dependent on the nature of the metals. Ionization potentials and atomic radii are proposed as the basic factors providing properties of the endofullerenes.