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 oil the starting temperature and initial composition, three-layer icosahedral nanorod, face-centered cubic (fcc) nanorod, and fcc cluster can be obtained oil 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.