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论文类型： 期刊论文

发表时间： 2008-09-21

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： SCIE、EI、PubMed、Scopus

卷号： 129

期号： 11

页面范围： 114302

ISSN号： 0021-9606

摘要： Four types of possible structural motifs of the medium-sized Pd-n (n= 15-25) clusters i.e., fcc like, decahedron based, icosahedron based, and prolate ellipsoid based, have been generated from an empirical genetic algorithm search and further investigated using spin-polarized density functional theory calculations. fcc-like structures based on Pd-19 octahedron dominate the growth pathway of Pd-n clusters (n= 15-23). For larger clusters such as Pd-24 and Pd-25, a prolate ellipsoid-based geometry and a structure consisting of three interpenetrating decahedra are energetically favorable, respectively. The size-dependent cluster properties as well as the correlation between electronic properties and cluster geometry are also discussed, suggesting a particular stability cluster at Pd-19 with a fcc-like octahedron structure. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.2976152]