二十面体铂团簇熔化行为的分子动力学模拟
Molecular Dynamics Simulation of the Melting Behaviours of 12-, 13-, 14-Atom Icosahedral Platinum Clusters
摘要：
利用分子动力学模拟技术研究了N=12-14的二十面体PtN自由团簇的熔化行为。Voter和Chen版本的嵌入原子模型，通过同时拟合双原子分子和块体铂的实验数据，已被用于研究。我们提出了一种原子分辨的分析方法，包括物理量，如均方根键长波动和配位数为单个原子作为温度的函数。结果表明，随着温度的升高，13原子二十面体和表面有空位的12原子团簇发生一阶段熔融，而表面有吸附原子的14原子团簇发生两阶段熔融.
英文摘要：
Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both diatomic molecule and bulk platinum simultaneously, has been employed in the study. We present an atom-resolved analysis method that includes physical quantities such as the root-mean-square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The results show that while 13-atom icosahedron and 12-atom cluster with a vacancy on the icosahedral surface exhibit one-stage melting, 14-atom cluster with an adatom on the icosahedral surface undergoes two-stage melting, as the temperature increases.
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