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EFFECT OF Cu ATOMIC SEGREGATION ON THE FROZEN STRUCTURES OF Co–Cu BIMETALLIC CLUSTERS
YINGJIE ZHANG,YONGQIANG LI,XUYANG XIAO,YUNHUI YAN 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2012 NANO Vol.7 No.6
Atomic segregation in bimetallic clusters can in°uence the surface constituent and be used to a®ect the frozen structure. In this study, molecular dynamics simulation with an embedded atom method was used to study the frozen structures of (CoCu)561 clusters with di®erent Co contents. It is found that the clusters can freeze to form icosahedron, truncated octahedron, decahedron or hcp with the change of Co contents. In these geometries, the structure of the lowest energy state is hcp, then in turn decahedron and truncated octahedron. The frozen structures are related to the release of excess energy, while the released excess energy was a®ected by the amount of segregated Cu atoms. This means that the atomic segregation can be used to tune the structures of bimetallic clusters.