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Melting Behaviour of Core-Shell Structured Ag-Rh Bimetallic Clusters
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作者 潘洋 程道建 +1 位作者 黄世萍 汪文川 《Chinese Physics Letters》 SCIE CAS CSCD 2007年第6期1656-1659,共4页
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 o... 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. 展开更多
关键词 FINNIS-SINCLAIR POTENTIALS EMBEDDED-ATOM METHOD SURFACE SEGREGATION MONTE-CARLO catalytic-activity AG/AL2O3 CATALYST NANOPARTICLES ALLOYS PD ENERGETICS
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