金纳米团簇的微正则分子动力学模拟
Microcanonical Molecular Dynamic Simulations of Au Nanoclusters
摘要：
在本文中，我们研究的纳米粒子的组成原子范围从几十到几百个。这些类型的粒子显示出强烈依赖于组分N的数量的结构和磁性。金属团簇是重要的，由于其有趣的性质相比，散装材料，因此，他们有潜在的技术应用。具体来说，我们研究了金纳米团簇通过经典的分子动力学模拟，我们分析了总能量和势能作为时间的函数。同样，我们研究了Au纳米团簇在0 K下最低能态的几何结构。我们考虑了微正则系综的方法，并通过运行XMD软件包和原子组态查看器AtomEye进行了计算机模拟。
英文摘要：
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal clusters are important due their interesting properties when compared to bulk materials; hence they have potential technological applications. Specifically, we study the Au nanoclusters through classical molecular dynamics simulations; we analyze the total and potential energy as a function of time. Likewise, we study the geometrical structures of Au Nanocluster corresponding to the lowest energy states at 0 K. We consider the method of microcanonical ensemble, and we carry out computer simulations by operating the XMD software package and the atomistic configuration viewer AtomEye.
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