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采用分子动力学方法,模拟研究了6种不同组合、具有正十面体壳对称构型、原子总数为魔幻数(309)的Ag-Rh双金属团簇的熔化过程。研究金属原子间作用力采用Sutton-Chen多体作用势能模型,初始构象取自半巨正则系综Monte Carlo模拟结果。通过分析模拟所得到的平均单原子势能Ua和等容热容Cv与温度的关系,得出各团簇的熔点,还发现Ag-Rh双金属团簇熔点与团簇中Ag原子数的增加呈近似线性相关。
The molecular dynamics simulations were used to simulate the melting process of Ag-Rh bimetallic clusters with six different combinations, symmetric shell structure of the regular decahedron and total number of atoms of magic number (309). The interaction between metal atoms using Sutton-Chen multi-body potential energy model, the initial conformation taken from Monte Carlo Monte Carlo simulation results. By analyzing the relationship between the average single-atom potential Ua and the isovolt heat capacity Cv and the temperature, the melting points of each cluster are obtained. It is also found that the melting point of Ag-Rh bimetal cluster increases with the increase of Ag atom number Approximate linear correlation.