富勒烯C_(38)的理论研究

Theory Study on the Tullerene C_(38)

运用从头算和密度泛函理论采用6-31G*基组对富勒烯C38的各个异构体进行了计算研究,对它们的几何构型、相对能量、HOMO-LUMO能量间隙进行比较分析。结果显示,异构体遵循五元环比邻惩罚规则,稳定性高的异构体通常具有更高的正球性,最稳定异构体是含有11个B55键的C38-17。

The geometrical structures, relative energies and HOMO-LUMO energy gaps of C38 fullerenes were studied by Hartree-Fock and density functional theory at 6-31G^＊ level. The calculated results demonstrate that the isomers of C38 followed the pentagon adjacency penalty rule; meanwhile, the shapes of favorable isomers are usually more spherical. The most stable isomer is C38-17 with eleven B55.