Ab initio and density functional study on the molecular electrostatic potential of C32

被引：11

作者：

Wang, Donglai ^{[1
]}

Sun, Xiaoping ^{[1
]}

Xin, Guang ^{[1
]}

Hou, Dongyan ^{[1
]}

机构：

[1] Anshan Normal Univ, Dept Chem, Anshan 114007, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 12期

关键词：

Ab initio; C-32; fullerene; Electrostatic potential; SMALL FULLERENES; ISOMERS; C-60;

D O I：

10.1016/j.physb.2010.03.065

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio and density functional theory (DFT) methods at the HF/6-31G*, B3LYP/6-31G*, MP2/6-31G*, and MP2/TZVP levels of theory were applied to the investigation of the relative stability of six fullerene isomers of C-32. Full geometry optimization of the systems was carried out and electrostatic potential distributions were calculated. The effect of electron correlation on the electrostatic potential distribution of C-32 isomers was analyzed. (c) 2010 Elsevier B.V. All rights reserved.

引用

页码：2745 / 2748

页数：4

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