论文部分内容阅读
到目前为止,所报道的利用分子动力学方法计算纳米金属团簇的熔点多采用的是某些特定的软件,这给该领域的研究推广带来了一些不便。MS(Materials Studio)软件是一种通用的商业化软件,已被许多高校和研究机构所使用。利用MS软件计算纳米团簇的熔点,一般采用的是径向分布函数法,判据不够充分。本课题组在前期工作的基础上经摸索发现,定向相关函数随温度变化曲线在熔点附近出现明显的波动,再结合能量温度曲线以及径向分布函数曲线,可以方便地计算出纳米团簇的熔点范围,计算结果与文献经验式计算结果基本一致。本文简要报道了以直径2.12和2.73nm银纳米团簇为例进行研究的结果,希望能和同行们一起分享这种新方法。
So far, some special software has been reported to calculate the melting point of nano-metal clusters by using molecular dynamics method, which brings some inconveniences to the research and popularization in this field. MS (Materials Studio) software is a common commercial software that has been used by many universities and research institutes. Using MS software to calculate the melting point of nanoclusters, the radial distribution function method is generally used, and the criterion is not sufficient. Based on the previous work, the group found that the temperature dependence of the directional correlation function fluctuates obviously around the melting point. Combined with the energy temperature curve and the radial distribution function curve, the melting point of the nanoclusters can be easily calculated Range, the calculation results and literature empirical formula basically the same. This paper briefly reports the results of the research on silver nanoclusters with diameter of 2.12 and 2.73nm, hoping to share this new method with their peers.