| Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of （CoAg）561 clusters |
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| 作者姓名： | 肖绪洋 |
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| 基金项目： | supported by the Science Foundation of Chongqing Committee of Education of China (Grant No. KJ111206);the Fund of Chongqing University of Arts and Sciences (Grant No. Z2011RCYJ05) |
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| 摘 要： | The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key role in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the (AgCo) 561 cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that the structure and chemical ordering of the (AgCo) 561 cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen (CoAg) 561 cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co–Ag from core-shell Co–Ag.
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| 关 键 词： | bimetallic cluster freeze molecular dynamics structural transformation |
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