原子与分子物理学报Issue(4)：586-590,5.DOI:10.3969/j.issn.1000-0364.2015.08.010
Cu－Co双金属团簇结构演化及其性质的分子动力学模拟
Molecular dynamics simulation on the structure evolution of bimetallic Cu-Co clusters and their properties
摘要
Abstract
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 re-sults showed that the layer-doping of Co atom can induce and control the structural transformation point and melt-ing 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 segrega-tion 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.关键词
团簇/结构/偏析/分子动力学Key words
Clustes/Structure/Segregation/Molecular dynamics分类
数理科学引用本文复制引用
孙凌涛,石东平..Cu－Co双金属团簇结构演化及其性质的分子动力学模拟[J].原子与分子物理学报,2015,(4):586-590,5.基金项目
重庆文理学院校级科研项目（Y2013CJ26）；重庆市高校微纳米材料工程与技术重点实验室度开放课题 （）
