Endohedral zinc doped Si-60 - AM1 treatment

Endohedrally Zn and Zn2+ doped Si-60 structures, Zn@Si-60 and Zn2+@Si60, ar e considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The calculations reveal that these structure s should be stable but highly endothermic. The dopants, Zn and Zn2+, underg o some interactions with the Si-60 cage causing some geometry distortions a nd affecting the molecular orbitals.