钯团簇形成和增长机理的Monte Carlo研究

doi:10.3866/PKU.WHXB20030218

Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (02): 174-176.doi: 10.3866/PKU.WHXB20030218

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Formation and Growth Mechanism of Pdn Clusters Studied by the Monte Carlo Method

Guo Xiang-Yun

State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan　030001

Received:2002-06-17 Revised:2002-08-15 Published:2003-02-15
Contact: Guo Xiang-Yun E-mail:xyguo@sxicc.ac.cn

Abstract

Abstract: The Monte Carlo method and Lennard-Jones plus Axilord-Teller （LJ＋AT） potential were employed to investigate the formation and growth mechanism of palladium clusters in gas phase. It was found by the simulation that the icosahedron Pd13 cluster formed spontaneously from gas phase, and larger Pd clusters formed through adding atoms to the Pd13 surface. Besides Pd13 and Pd55, Pd19 and Pd39 clusters also had five-fold symmetry, and all of them were stable energetically.

Key words: Monte Carlo method, Lennard-Jones plus Axilord-Teller potential, 　Palladium clusters, Icosahedron structure

Guo Xiang-Yun. Formation and Growth Mechanism of Pdn Clusters Studied by the Monte Carlo Method[J].Acta Phys. -Chim. Sin., 2003, 19(02): 174-176.

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Formation and Growth Mechanism of Pdn Clusters Studied by the Monte Carlo Method

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