Structure and stability of B8 clusters

被引：19

作者：

Li, QS ^{[1
]}

Zhao, Y ^{[1
]}

Xu, WG ^{[1
]}

Li, N ^{[1
]}

机构：

[1] Beijing Inst Technol, Sch Sci, State Key Lab Prevent & Control Explos Disasters, Beijing 100081, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 101卷 / 02期

基金：

美国国家航空航天局; 中国国家自然科学基金;

关键词：

B-8; clusters; aromaticity; ab initio and DFT calculations;

D O I：

10.1002/qua.20290

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：

We investigated various isomers of B-8 clusters with ab initio (MP2) and density function theory (DFT) methods (B3LYP and B3PW91). Nineteen B-8 isomers were determined to be local minima on their potential energy hypersurfaces by the B3LYP, B3PW91, and MP2 methods. Fifteen of these structures are first reported. The most stable neutral B, cluster is the regular heptagon, with another boron atom at the center (D-7h, triplet), in agreement with results reported previously. The natural bond orbital (NBO) analysis and nucleus-independent chemical shifts (NICS) further reveal that the most stable species have delocalized pi bond and multicentered sigma bonds and therefore exhibit multiple-fold aromaticity. (C) 2004 Wiley Periodicals, Inc.

引用

页码：219 / 229

页数：11

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