Abstract
Structural and catalytic properties of the gold alloy nanocluster Au(43)Cu(12) 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.
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