Boron fullerenes with 32-56 atoms: Irregular cage configurations and electronic properties

被引：65

作者：

Wang, Lu ^{[1
,2
]}

Zhao, Jijun ^{[1
,2
]}

Li, Fengyu ^{[1
,2
,3
]}

Chen, Zhongfang ^{[3
]}

机构：

[1] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

[3] Univ Puerto Rico, Inst Funct Nanomat, Dept Chem, San Juan, PR 00931 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 501卷 / 1-3期

关键词：

CLUSTERS; AROMATICITY; BUCKYBALL; PLANAR; TRANSITION; SYMMETRY;

D O I：

10.1016/j.cplett.2010.10.052

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：

Unbiased search by first-principles simulated annealing revealed irregular cage configurations for medium- sized B-n clusters (namely, boron fullerene) with n = 32-56, which are more stable than the previously proposed symmetric cages. The stability of these irregular cages can be understood by the three-center bonds as well as the polygonal holes on the cage surface. The delocalized distribution of molecular orbitals as well as the negative nucleus-independent chemical shifts (NICS) values for each boron cage indicates strong aromaticity. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：16 / 19

页数：4

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