摘要
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。
Geometries of two-dimensional hexagonal net and one-dimensional chain of C-36 polymers were optimized by using the PM3 and 133LYP methods. Their electronic structures and stability were also discussed. The band structures were calculated at ab initio level. Compared to the OD structure, the structure of the C-36 unit in the 2D and 1D polymers changed obviously after polymerization, in which the C-C bond length inside the C-36 molecule varied markedly. The calculation results showed that the stability of the system increased after forming the C-36 polymers, having semi-conducting or insulating properties. The improvement of stability of the polymers is due to the enhancement of localization of the C-C bond.
基金
国家自然科学基金(29973006)
