Phase diagram and structural evolution of Ag-Au bimetallic nanoparticles: molecular dynamics simulations

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We studied the structural evolution of a 270-atom Ag-Au bimetallic nanoparticle (2 nm in size) with varying composition and temperature. The liquid to solid transition region and the solid-state structure were investigated using molecular dynamics simulations. To determine the exact transition temperature region, we applied the mean square displacement and structure deviation methods, as well as the generally used caloric curve of potential energy versus temperature. The results showed that a complete solid-solution phase diagram of the binary Ag-Au system was obtained. Irrespective of the composition, the freezing temperature of a Ag-Au bimetallic nanoparticle was lower than that of the bulk state by a margin of several hundred degrees, and three different solid-state structures are proposed in relation to the Au composition. Our phase diagram offers guidance for the application of Ag-Au nanoparticles.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2012-02
Language
English
Article Type
Article
Keywords

CO OXIDATION; CATALYTIC-ACTIVITY; MESOPOROUS SUPPORT; OPTICAL-PROPERTIES; NANOCLUSTERS; CLUSTERS; TEMPERATURE; IMMOBILIZATION; TRANSITION; SYSTEMS

Citation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.14, no.8, pp.2791 - 2796

ISSN
1463-9076
DOI
10.1039/c2cp23547a
URI
http://hdl.handle.net/10203/97299
Appears in Collection
MS-Journal Papers(저널논문)
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