Abstract
ABSTRACT In this study, structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001) surface were investigated. Bimetallic nanoalloys were defined with three different compositions that represents 1:1(50%–50%), 1:3(25%–75%) and 3:1(75%–25%). The putative global minimum structures of bimetallic Au-Pd nanoalloys adsorbed on MgO(001) were examined. It was obtained that Au and Pd nanoparticles exhibit a preference both (001) and (111) epitaxial grown on MgO(001) and Au-Pd bimetallic nanoalloys favour (001) epitaxy on MgO(001). The obtained lowest energy structures were used initially for melting simulations. The melting temperatures of AunPd3n nanoalloys were obtained generally higher than the melting temperatures of AunPdn and Au3nPdn nanoalloys. Highlights Structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001) surface were investigated. Au and Pd nanoclusters exhibit a preference both (001) and (111) epitaxial grown on MgO(001) and Au-Pd bimetallic nanoalloys favour (001) epitaxy on MgO(001). The melting temperatures of AunPd3n nanoalloys were obtained generally higher than the melting temperatures of AunPdn and Au3nPdn nanoalloys.
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