Geometric and electronic properties of hydrofullerenes C60H6, metal-carbon encaged fullerene Sc2C2@C84 and C58Si2 have been studied using the density functional theory(DFT) at BLYP level with dnp basis sets.

• 本文通过密度泛涵理论blyp/dnp对C_(60)H_6、新型碳化钪内掺富勒烯Sc_2C_2C_(84)以及C_(58)Si_2的几何结构和电子结构进行了系统研究。