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Citation: LI Xiang-Fu, CHEN Hong-Shan, MENG Fan-Shun, LIU Bai-Xing. Melting Behavior of (AgI)_n Clusters by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 103-106. doi: 10.3866/PKU.WHXB20090118 shu

Melting Behavior of (AgI)_n Clusters by Molecular Dynamics Simulation

1.
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, P. R. China

Received Date: 12 May 2008
Available Online: 18 November 2008

Lowest energy structures of (AgI)n (n=3-15) clusters were investigated by using a genetic al rithmbased on empirical potential. The melting behavior of these clusters was studied by means of a microcanonical molecular dynamics simulation. Stable structures of (AgI)n clusters are mainly cages composed of four-and six-membered rings. For most (AgI)n clusters molecular dynamics simulation shows that the fluctuation of atomic distances and kinetic energies increases with increasing temperature and the structures gradually melt within a larger temperature range. The (AgI)6 cluster has high symmetry and it melts in a narrow temperature range. For the (AgI)5 cluster the most stable cage structure may transforminto a ring structure of higher energy before melting which results in negative heat capacity.
- (AgI)n cluster; Ground state structure; Melting behavior; Molecular dynamics
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沈阳化工大学材料科学与工程学院沈阳 110142

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Melting Behavior of (AgI)n Clusters by Molecular Dynamics Simulation

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通讯作者: 陈斌, bchen63@163.com

Melting Behavior of (AgI)_n Clusters by Molecular Dynamics Simulation