熔融Cu55团簇在Cu(010)表面上凝固过程的分子动力学模拟

采用基于嵌入原子方法的分子动力学，模拟了熔融Cu₅₅团簇在Cu衬底（010）表面上以两个不同降温速率降温过程中结构的变化.模拟结果表明，降温速率对团簇结构的变化有很大影响.较快的降温速率使得降温过程中团簇原子具有较低的能量；较慢的降温速率有助于高温时位于衬底内的原子向衬底表面扩散，排列形成面心立方结构. 关键词： 团簇 凝固 分子动力学 表面

Molecular dynamics study of freezing a molten Cu55 cluster on Cu(010)surface

Structural change of a molten Cu₅₅ cluster on Cu（010） substrate during freezing at two different cooling rates is investigated by molecular dynamics simulations based on the embedded atom method. The analyses of energy per atom and pair distribution functions show that cooling processes have great influence on the structural changes. A rapid cooling rate results in the lower energy of the atoms in the cluster. At a slow cooling rate， the cluster atoms in the substrate are more likely to move to the substrate surface at high temperature， and then they form face-centred cubic configuration.