富勒烯[4,6]-C_(32-2x)(BN)_x(x=1,2)的结构及其稳定性的理论研究

Density Functional Theory Studies on Structures and Stabilities of C_(32-2x)(BN)_x(x= 1,2) Isomers

在混合密度泛函B3LYP理论下,用6-31G基函数对[4,6]-C32的单BN取代产物和二BN取代产物进行了几何构型优化和频率分析。计算结果表明,BN取代四六公共边所得C30BN异构体最稳定,异质富勒烯的稳定性受体系共轭性质的影响,主要由环的张力决定;C28(BN)2中两对BN原子首尾相连构成一个四员环是最稳定异构体,体系的稳定性主要由环张力决定。[4,6]-富勒烯C32和C24的取代规则不尽相同。

Density functional theory （ B3LYP/6 - 31 G） was applied to optimize single and double BN - substituted products of [4,6] -C32 fullerene with frequency analysis. The results show that the most stable C30BN isomer is formed by boron and nitrogen doping at the common edge of the neighboring hexagon and quadrangle, the stabilities of the C30BN isomers are mainly determined by the ring tension, and also affected by the nature of the conjugated system; and that the most stable of the C2s （BN）2 isomers is the one in which the two BN units connects to each other head-to-end to form a tetragon, and the stability of the system are mainly determined by ring tension. The substitution rules of [4,6] -C32 and C24 are different from each other.