Release Time:2019-03-10  Hits:

Indexed by: Journal Article

Date of Publication: 2008-09-21

Journal: JOURNAL OF CHEMICAL PHYSICS

Included Journals: Scopus、PubMed、EI、SCIE

Volume: 129

Issue: 11

Page Number: 114302

ISSN: 0021-9606

Abstract: 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]