摘要
在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯结构B80分子的3个异构体(1个具有Ih对称性,2个具有Th对称性)构型进行优化和分子静电势计算.结果表明:3个异构体球内全部为正电势,球外五元环中心所对应的区域都为负电势,B80Ih,Th(A)和Th(B)球外静电势的最大负值分别对应于20个六元环中心的B原子,五元环中心和12个六元环中心的B原子周围,它们组成了化学反应中最可能的活性点.
Density functional theory （DFT） calculations on three fullerene-like structures of Bs0 were carried out at the B3LYP/6-31G ＊ level. Of the three isomers, two have Th symmetry and the other one has Ih symmetry. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potential of three isomers of Bso inside the sphere is positive at any position. The negative potential outside the sphere occur at the center of the pentagonal ring. The most negative value outside the sphere for B80 Ih, Th （A） and Th（B） are localized in the neighborhood of 20 B-atoms at the center of hexagonal rings, the center of the pentagonal ring and 12 B-atoms at the center of hexagonal rings, respectively. They constitute the most probable active sites in chemical reactions.
出处
《分子科学学报》
CAS
CSCD
北大核心
2010年第1期42-45,共4页
Journal of Molecular Science
基金
辽宁省教育厅高等学校科学研究资助项目(2009A784)
关键词
密度泛函理论
B80
富勒烯结构
静电势
density functional theory
B80
fullerene-like structure
electrostatic potential
