摘要
采用分子图形软件编辑设计出Ｃ６０的可能聚合构型（Ｃ１１８，Ｃ１２８，Ｃ１３８，Ｃ１７８及Ｔｄ，Ｄ６ｄ，Ｄ５ｄ和Ｄ２ｄ点群的Ｃ１２０分子），对它们进行分子力学优化，并计算出Ｃ１２０分子的各种聚合形式力学能量值，从中可看出以单链连接的哑铃状结构的Ｃ６０二聚体稳定存在的可能性很少。而经离解重组的笼状结构体系能量较低。文章还进一步讨论并描绘了Ｃ６０聚合过程中可能经历的结构重组过程与机理。
Abstract The coalescence model of fullerenes (C118, C128, C138, C178)and C120 isomers(Td, D6d, D5d, D2d )have been designed with the molecular graphics software. After the optimization with molecular mechanics, the energies of the C120 isomers have been listed. The dumbbell-shaped C120 is not stable yet and the energies of lagger, higher order fullerenes dramatically reduce according to the calculation results. We propose the coalescence structure may be different if the cages remain intact during the photO polymerization. In addition, the growth processes for D5d C120 isomer were also discussed.
基金
国家自然科学基金
