The electronic structures of C_(60) ahd C_(60) 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 electronic structures of C_(60) ahd C_(60) 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 C_(60).The stabilization energy of the system results mainly from the electrostatic interaction between polarized C_(60) and alkali metal atom.展开更多
基金Supported in part by the National Natural Science Foundation of China.
文摘The electronic structures of C_(60) ahd C_(60) 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 C_(60).The stabilization energy of the system results mainly from the electrostatic interaction between polarized C_(60) and alkali metal atom.
