Au纳米团簇熔点的分子动力学模拟
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国家自然科学基金资助项目(50406011);重庆市自然科学基金资助项目(CSTC2007BB6184)


Molecular dynamics simulation of the melting points of Au Nanaclusters
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    摘要:

    采用分子动力学方法模拟纳米金的升温熔化过程,利用径向分布函数(RDF)、势能温度函数、键对分析法,得到熔点。比较计算结果与实验值,得到不同方法的特点。径向分布函数法能明显看出团簇由有序向无序变化的趋势,但不能准确得出其熔点所在;势能温度函数法基于团簇原子间距在熔点附近会发生阶跃变化这一微观原理,能够较准确给出团簇熔点;键对分析法是根据团簇从固态向液态转变过程中,其微观构型会发生较大变化,从而得出团簇熔点。

    Abstract:

    Melting processes are calculated using the molecular dynamics simulation method. Melting points are obtained using the radial distribution function, potential energytemperature, and bondpair analysis. The characteristics of these different methods are analyzed by comparing calculated and experimental results. Tracing clusters from order to disorder can be determined easily by the radial distribution function method, but the melting point can not be obtained accurately. The potential energytemperature method is based on the principle that the distance between atoms near the melting point will have a step change, which can determine the melting points accurately. When a cluster changes from a solid to a liquid state, the microscopic structure will change significantly, providing the basis for the bondpair analysis method of determining the melting point.

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赵良举,李斌,高虹,李德胜. Au纳米团簇熔点的分子动力学模拟[J].重庆大学学报,2009,32(1):67-70.

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