低温下Au959团簇负载于MgO(100)表面后结构变化的分子动力学研究

采用基于Chen-Mbius反演方法，从金属/金属氧化物界面第一性原理计算的粘结能结果中推导出的Au/MgO原子间相互作用势的正则系综（NVT）分子动力学，模拟了在10 K条件下，Au₉₅₉团簇负载于MgO（100）表面后团簇结构的变化.根据原子对分析技术和对分布函数的分析表明，由于团簇界面处原子间距与载体原子间距相匹配，置于载体上的Au团簇经过一个变形过程后，较其孤立自由表面时的团簇体积变大. 关键词： 团簇 分子动力学 计算机模拟 表面

Molecular dynamics study on structural change of a Au959 cluster supported on MgO(100) surface at low temperature

Structural change of a Au₉₅₉ cluster supported on the MgO（100） surface at a low temperature of 10 K is investigated by molecular dynamics simulation based the on atomic interchange potentials of the metal/MgO interface, where the parameters are from the ab initio energies obtained based on Chen-Mbius inversion method. The analyses on paired atoms and pair distribution functions show that there exists a deformation process in the Au cluster to adjust the interatomic distance of the interface atoms, owing to the mismatching of the interatomic distancs in the cluster to those in the substrate. After the adjustment of atomic positions, the volume of the supported Au cluster becomes larger than its unsupported counterpart.