Cu-Co双金属团簇结构演化及其性质的分子动力学模拟

采用分子动力学结合嵌入原子方法对比研究了Co分布于Cu-Co团簇不同层的结构和性质. 研究表明：Co原子分层掺杂可对团簇的结构转变点和熔点进行诱导控制；分层掺杂的Cu-Co团簇第一相变是一种扩散度较小的由立方八面体转变为二十面体的相变；Co原子易于向低能态团簇的亚表层（111）面偏析, 从而诱导团簇结构紊乱, 造成其熔点差异.

Molecular dynamics simulation on the structure evolution of bimetallic Cu-Co clusters and their properties

A comparison study on the structures and properties of the Co atom distribution in different layers of Cu-Co clusters was performed by the molecular dynamics combining with atom-embedded method. Research results showed that the layer-doping of Co atom can induce and control the structural transformation point and melting point of clusters. The first phase transition of layer-doped Cu-Co clusters is a smaller diffusion degree of phase transformation from cubic octahedron into icosahedron. Additionally, Co atom is easy to have the surface segregation tendency to the subsurface (111) of the low-energy state of clusters, further resulting in the structural disorder of the cluster and the difference of the melting point.