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Melting Behaviour of Core-Shell Structured Ag--Rh Bimetallic Clusters |
| PAN Yang;CHENG Dao-Jian;HUANG Shi-Ping;WANG Wen-Chuan |
| Division of Molecular and Materials Simulation, Key Lab for Nanomaterials (Ministry of Education), Beijing University of Chemical Technology, Beijing 100029 |
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| Cite this article: |
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PAN Yang, CHENG Dao-Jian, HUANG Shi-Ping et al 2007 Chin. Phys. Lett. 24 1656-1659 |
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Abstract The melting behaviour of four typical core-shell structured 309-atom Ag--Rh bimetallic clusters, with decahedral and icosahedral geometric configurations, is investigated by using molecular dynamics simulation, based on the Sutton--Chen potential. The initial atomic configurations are obtained from semi-grand canonical ensemble Monte Carlo simulations. It is found that the melting point temperature Tm increases with the mole fraction of Rh in the bimetallic clusters, and Tm of Ag--Rh icosahedral clusters is higher than those of Ag--Rh decahedral clusters with the same Rh mole fraction. It is also found that the Ag atoms lie on the surface of Ag--Rh bimetallic clusters even after melting.
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| Keywords:
61.46.Bc
68.35.Dv
68.35.Rh
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Received: 23 November 2006
Published: 17 May 2007
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| PACS: |
61.46.Bc
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(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
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68.35.Dv
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(Composition, segregation; defects and impurities)
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68.35.Rh
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(Phase transitions and critical phenomena)
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