小富勒烯C40非经典结构的密度泛函理论研究

摘要

采用密度泛函理论对富勒烯C40的含四、七元环的部分非经典结构异构体进行了计算研究,对它们的几何构型、总能量及HOMO-LUMO能量间隙进行比较分析。结果显示,稳定性高的异构体中碳原子的分布比较平均,通常具有更少的C10分子碎片。%The geometry structure,the energy and energy gaps of selected one-heptagon and one-square C40 and its isomers were studied by density functional theory at B3LYP/6-31G＊ level.the stability of the isomer is increasing with balanced distribution of carbon at