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论文类型： 期刊论文

发表时间： 2008-08-15

发表刊物： JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录刊物： SCIE、Scopus

卷号： 862

期号： 1-3

页面范围： 133-137

ISSN号： 0166-1280

关键字： indium phosphide; clusters; geometry; electronic structures

摘要： Lowest-energy structures of InnPn (n = 1-12) clusters have been determined from a number of structural isomers using all-electron density functional calculations. The In-P alternating hollow cage-like structures emerge at n = 7. Size-dependent cluster properties such as binding energy, HOMO-LUMO gaps, electron affinities, and photoelectron spectra have been computed and discussed. The simulated electron affinities and photoelectron spectra agree reasonably with experiments. With exceptionally low electron affinity and large HOMO-LUMO gap, In3P3 was identified as a magic-numbered cluster of relatively higher stability, in agreement with experimental observations. (C) 2008 Elsevier B.V. All rights reserved.