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用遗传算法(GA)和密度泛函理论(DFT)相结合的方法,对实验中所观察到的奇数高碳团簇(C51～C59)及相关的含Rh富勒烯团簇的结构进行了计算.首先利用遗传算法对奇数高碳团簇C51～C59的结构进行搜索,找出其最低能量结构,然后在此基础上利用B3LYP/3 21G方法对相应的奇数高碳团簇结构进行再优化.利用遗传算法得到了比已报道的能量更低的奇数高碳团簇C51～C59的基态结构.计算所得的奇数高碳团簇具有准笼状类富勒烯结构,其最低能量异构体都含有一个两配位的碳原子.在金属富勒烯C54Rh的结构中,Rh原子取代C55上两配位的碳原子而形成取代型类富勒烯结构.对奇数高碳团簇及含Rh富勒烯团簇的结合能和结构参数进行了计算,还讨论了奇数高碳团簇异构体的结构随能量的变化.
The structures of the odd high carbon clusters (C51 ~ C59) and the related Rh-containing fullerene clusters observed in the experiment were investigated by genetic algorithm (GA) and density functional theory (DFT) Firstly, the structure of odd high carbon clusters C51 ~ C59 was searched by genetic algorithm to find the lowest energy structure, and then the corresponding odd high carbon clusters were optimized by B3LYP / 3 21G method The ground state structures of odd high carbon clusters C51 ~ C59 were obtained by using genetic algorithm, and the calculated odd high carbon clusters had the quasi - cage fullerene structure with the lowest energy isomer Both containing a two-coordinate carbon atoms in the structure of the metal fullerene C54Rh, Rh atoms replace the two coordinated carbon atoms C55 to form a substituted type fullerene structure.For the odd high-carbon clusters and Rh The binding energies and structural parameters of the fullerene clusters were calculated. The structures of the odd-numbered high-carbon cluster isomers were also discussed as a function of energy.