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采用PM3 和DFT/B3LYP方法对2D六方网状,以及1D链状C36聚合体的构型进行全优化,探讨了其电子结构和稳定性;并在从头算水平上计算了相应的能带结构。研究发现,C36形成聚合体后构型发生了显著变化; 与0D 的结构比较,C36聚合为1D或2D结构后,笼内CC键长变化明显。计算表明C36聚合后稳定性提高,呈半导体或绝缘体性质。聚合后C36内部CC键定域化程度的增强是其稳定性提高的主要因素。
The structures of 2D hexagonal network and 1D chain C36 polymer were optimized by PM3 and DFT / B3LYP methods. The electronic structure and stability of the polymer were investigated. The corresponding band structures were calculated at ab initio level. The results showed that the configuration of C36 changed significantly after the polymer was formed. Compared with the structure of 0D, the CC bond length in the cage changed obviously when C36 was polymerized into 1D or 2D structure. Calculations show that the stability of C36 increases after polymerization, showing semiconducting or insulator properties. The degree of localization of C-C bond within C36 after polymerization is the main factor to improve its stability.