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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2015-08-01

发表刊物：CHEMICAL PHYSICS LETTERS

收录刊物：Scopus、EI、SCIE

卷号：634

页面范围：255-260

ISSN号：0009-2614

摘要：We perform a first-principles based genetic algorithm global research to obtain the stable structures of neutral and anionic Can. (n=2-22) clusters. To examine the stabilities of neutral and anionic calcium clusters, we investigate the binding energies and second differences of total energy of all these clusters. We further discuss the trend of size-induced transition from non-metal to metal by means of natural bonding orbital analysis, bond length and angle distribution. The vertical detachment energies and adiabatic detachment energies of anionic calcium clusters are also computed and compared well with the experimental data. (C) 2015 Elsevier B.V. All rights reserved.