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Indexed by:Journal Papers

Date of Publication:2015-08-01

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE、EI、Scopus

Volume:634

Page Number:255-260

ISSN No.:0009-2614

Abstract: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.