Theoretical study on C32 fullerenes and derivatives

被引：16

作者：

Chang, Yingfei

Jalbout, Abraham F.

Zhang, Jingping

Su, Zhongmin

Wang, Rongshun ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China

[2] Univ Arizona, NASA, Astrobiol Ctr, Tucson, AZ 85721 USA

[3] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 428卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

SMALLEST FULLERENE; C-60; STABILITY; C-24; OLIGOMERS; CHEMISTRY; GEOMETRY; CAGES; C-50;

D O I：

10.1016/j.cplett.2006.06.091

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of B3LYP/6-31G* calculations reveal that the D-3 isomer is the most stable isomer of C-32 carbon cages. The derivatives of it, including additional productions (C32H2, C32Cl2), hetero-fullerenes (C30B2, C30N2), isoelectronic molecules (C30B22-, C30N22+) and dimers have been investigated at the same level. The results show that, the additional hydrogen atoms and replaced nitrogen atoms can enhance the electronic stabilization of D3C32. Our calculations suggest that the building block of C-32 oligomers which linked by sp(3) bonds should be the saturated C32H2 unit. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：148 / 151

页数：4

共 35 条

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