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Theoretical prediction of the growth probabilities for cluster isomers

Han Xiao-Jing Wang Yin Lin Zheng-Zhe Zhang Wen-Xian Zhuang Jun Ning Xi-Jing

Theoretical prediction of the growth probabilities for cluster isomers

Han Xiao-Jing, Wang Yin, Lin Zheng-Zhe, Zhang Wen-Xian, Zhuang Jun, Ning Xi-Jing
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  • Received Date:  31 July 2009
  • Accepted Date:  22 September 2009
  • Published Online:  15 May 2010

Theoretical prediction of the growth probabilities for cluster isomers

  • 1. 复旦大学光科学与工程系,上海 200433

Abstract: Theoretically predicting probabilities of the various isomers in the cluster growth is important because of the difficulty in characterizing structure of clusters. Considering that relative abundance of each isomer formed at high temperature could be obtained through molecular dynamics,what the problem comes down to is how these isomers transform from one to another at room temperature. We developed a statistical mechanics model,and obtained the analytic relationship between the temperature and the transformation time from one isomer to another. Taking cluster C12 as an example,it is shown that the time for the most probable isomer formed at 2500 K turning into the isomer with the lowest potential energy at room temperature is longer than.

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