物理化学学报 >> 2003, Vol. 19 >> Issue (02): 174-176.doi: 10.3866/PKU.WHXB20030218

研究简报 上一篇    下一篇

钯团簇形成和增长机理的Monte Carlo研究

郭向云   

  1. 中国科学院山西煤炭化学研究所,煤转化国家重点实验室,太原 030001
  • 收稿日期:2002-06-17 修回日期:2002-08-15 发布日期:2003-02-15
  • 通讯作者: 郭向云 E-mail:xyguo@sxicc.ac.cn

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

Guo Xiang-Yun   

  1. 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

摘要: 利用Monte Carlo(MC)方法和Lennard-Jones加Axilord-Teller (LJ+AT)势能函数,研究了气相中钯团簇的形成过程和增长机理.发现具有二十面体结构的Pd13团簇可以在气相中自发形成,较大的团簇通过在Pd13二十面体结构的表面添加原子组成四面体的方式形成.通过分析团簇结构和能量之间的关系,发现除了Pd13和Pd55以外,Pd19和Pd39团簇也具有五次对称性,都是比较稳定的结构.

关键词: Monte Carlo方法, Axilord-Teller 势函数, 钯团簇, 二十面体

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