Theoretical Studies of the C60 and Alkali Metal-Containing Complexes C60M
ZHANG Daren1, WU Ji’an2, KONG Jing3, YAN Jimin3
1Research Center for Eco-Environmental Sciences, Academia Sinica, Beijing 100085
2Institute of Semiconductors, Academia Sinica, Beijing 100083;
and Laboratory for Quantum Optics, Academia Sinica, Shanghai 201800
3Institute of Chemistry, Academia Sinica, Beijing 100080
Theoretical Studies of the C60 and Alkali Metal-Containing Complexes C60M
ZHANG Daren1;WU Ji’an2;KONG Jing3;YAN Jimin3
1Research Center for Eco-Environmental Sciences, Academia Sinica, Beijing 100085
2Institute of Semiconductors, Academia Sinica, Beijing 100083;
and Laboratory for Quantum Optics, Academia Sinica, Shanghai 201800
3Institute of Chemistry, Academia Sinica, Beijing 100080
Abstract： 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 5T1u orbital of C60. The stabilization energy of the system results mainly from the electrostatic interaction between polarized C60 and alkali metal atom.
1993, Vol. 10 
