Theoretical Studies of the C₆₀ and Alkali Metal-Containing Complexes C₆₀M

The electronic structures of C₆₀ ahd C₆₀ M (M=Li, Na, K , Rb and Cs) were calculated by using an atom superposition and electron delocalization molecular orbital method. The results indicate that s valence electron of the atom of alkali metal was completely transferred to 5T_1u orbital of C₆₀. The stabilization energy of the system results mainly from the electrostatic interaction between polarized C₆₀ and alkali metal atom.