低温下Cu13团簇负载于Cu(001)表面上结构变化的分子动力学研究

应用分子动力学方法研究温度为10和50 K时具有二十面体结构的Cu13团簇以不同接触条件与Cu(001)表面结合后的结构变化,原子间的相互作用势采用Johnson的嵌入原子方法模型.通过基于原子密度分布函数的分析表明,负载团簇与表面的结合能主要受团簇与载体相接触的最低层原子数及这些原子所具有的不同几何构型影响,同时更高层的原子呈现出不同的几何结构.温度为10 K时,负载团簇的初始位置对团簇几何结构和结合能影响较大.

Molecular dynamics study of structures of a Cu13 cluster supported on a Cu(001) surface at low temperatures

Structural changes of a Cu13 cluster supported on a Cu(001) surface at low temperatures of 10 and 50 K are investigated through molecular dynamics simulations with using interatomic potentials from embedded atom method presented by Johnson. The calculations of atom density profiles show that the cohesive energy is affected mainly by the number and the configuration of the atoms which are directly contacted with the Cu(001) surface, as well as some different configurations of the atoms at higher positions. At 10 K, the initial position of the supported cluster has a larger effect on the atomic packing and the binding energy of cluster.