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采用密度泛函B3LYP方法在6-31G*水平上对设计的3种新型笼状C24异构体进行了计算,从能量分析发现这3种异构体均为稳定的笼状团簇,其中部分碳原子呈现局部共轭,共轭程度不大。除C24-38具有芳香性外,其他结构均是反芳香性的。根据计算所得结合能可知,其热力学稳定性顺序为:C24-56>C24-46>C24-38>C24-68。C24团簇HOMO-LUMO能隙Δε>5eV,是绝缘体,而较大的Δε,电子难以激发,有利于体系的稳定。
Three novel C24 isomers were designed using density functional B3LYP method at 6-31G * level. From the energy analysis, all three isomers were found to be stable cage clusters. Some of them Carbon atoms showed partial conjugation, conjugate degree is not big. All structures except C24-38 are aromatic except anti-aromatic. According to the calculated binding energies, the thermodynamic stability order is: C24-56> C24-46> C24-38> C24-68. C24 cluster HOMO-LUMO energy gap Δε> 5eV, is an insulator, and larger Δε, electrons are difficult to stimulate, is conducive to system stability.