Endohedral zinc doped Si_(60)-AM1 treatment

摘要

Endohedrally Zn and Zn~(2+) doped Si_(60) structures,Zn@Si_(60),are considered for AM1 type semiemirical molecular orbital treatment at the restricted Hartree-Fock level.The calculations reveal that these structures should be stable but highly endothermic.The dipants,Zn and Zn~(2+),undergo some interactions with the Si_(60) cage causing some geometry distortions and affecting the molecular orbitals.