Some endohedrally carbon doped C_(60) systems: AM1 treatment

摘要

Endohedrally carbon doped C_(60) systems, nC@C_(60), with n=1, 5, 10, 15 as well as [C@C_(60)]~(+2) and [5C@C_(60)]~(+2) forms have been subjected to AM1 (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented.