Surface segregation of Ag–Cu–Au trimetallic clusters
作者： Daojian Cheng , Xin Liu , Dapeng Cao , Wenchuan Wang , Shiping Huang
DOI: 10.1088/0957-4484/18/47/475702
关键词: Cluster (physics) 、 Crystallography 、 Shell (structure) 、 Surface (mathematics) 、 Surface layer 、 Icosahedral symmetry 、 Materials science
摘要: Segregation phenomena of Ag–Cu–Au trimetallic clusters with icosahedral structure are investigated by using a Monte Carlo method based on the second-moment approximation tight-binding (TB-SMA) potentials. We predict that Ag atoms segregate to surface clusters. The concentrations in layer about 11–29 at.% higher than overall concentration all cases studied. simulation results also indicate Au mainly distributed middle shell and Cu located center for 147-, 309-, 561- 923-atom at 300 K. segregation Ag, due different energies atoms. It is found size composition have little effect cluster.
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