Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activity

Structural and catalytic properties of the gold alloy nanocluster Au43Cu12 are investigated using a density-functional method. In contrast to the pure Au-55 nanocluster, which exhibits a low-symmetry C-1 structure, the 55-atom crown gold nanocluster exhibits a multishell structure, denoted by Au@Cu-12@Au-42, with the highest icosahedral group-symmetry. in addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au-10 cluster for the CO oxidation, due in part to their low-coordinated Au atoms on vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.