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论文类型： 期刊论文

发表时间： 2010-12-06

发表刊物： CHEMICAL PHYSICS LETTERS

收录刊物： SCIE、EI、Scopus

卷号： 501

期号： 1-3

页面范围： 16-19

ISSN号： 0009-2614

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.