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发布时间：2019-03-09

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：Scopus、EI、SCIE

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.