Structural transformation of Au-Pd bimetallic nanoclusters on thermal heating and cooling: a dynamic analysis.
Classical molecular dynamics simulation is used for structural thermodynamic and dynamic analysis of Au-Pd bimetallic clusters. It is observed that the Pd-core/Au-shell structure is the most stable, and can be formed through annealing of other structures such as Au-core/Pd-shell, eutecticlike, or solid solution. Depending on the starting temperature and initial composition, three-layer icosahedral nanorod, face-centered cubic (fcc) nanorod, and fcc cluster can be obtained on slow cooling. The three-layer icosahedral nanorod structure is not as stable as the Pd-core/Au-shell decahedron; however it is more stable than the solid-solution decahedron structure up to 400 K. Our findings provide valuable insight into catalysis using Au-Pd and other similar bimetallic clusters.
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Programa de Investigación en Ductos, Materiales y Corrosión, Instituto Mexicano del Petróleo, Eje Central Lazaro Cardenas No. 152, Col. San Bartolo Atepehuacan, C.P.07730, México D.F., Mexico. h_b_liu@yahoo.com
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