奇数类富勒烯团簇结构的遗传算法和密度泛函理论研究

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C14Rh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。

Structures of Odd-Numbered Pseudo-Fullerene Clusters: Genetic Algorithm and Density Functional Studies

Using a combination of genetic algorithm(GA) and density functional theory (DFT) approach, the structures of the odd-numbered all-carbon and rhodium-containing high carbon clusters observed in mass spectrometric experiments were studied. The structures of the lower energy isomers of the odd-numbered clusters C_(51)-C_(59) found by GA global searching were re-optimized with DFT at the B3LYP/3-21G level. In GA calculation all the minimal energy isomers of the odd-numbered all-carbon clusters C_(51)-C_(59) have energies lower than those previously reported. The lowest energy isomers of the odd-numbered clusters are cage-like pseudo-fullerenes containing a single two-fold coordinated carbon atom in addition to trivalent carbon atoms. The Rh-containing odd-numbered high carbon clusters C_(54)Rh have substitutional networked structures formed by replacing the two-fold coordinated carbon atom in C_(55) by the Rh atom. The binding energies and the structural parameters are reported. To the isomers of the odd-numbered carbon clusters, the structure change with the energy is discussed.