Calculation of geometrical and spin features of a series of metal-endofullerenes

Abstract

A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-electronic basis set (M = Li, Na, Cu). An arbitrary symmetry distortion (down to C1 point group) was assumed. The geometrical and electronic properties of M@C60 are compared for this series of endoatoms including the off-center position of enoatoms within C60, effective charges and spin density. The latter values are featured for Ag@C60 and Cu@C60.