Icosahedral crown gold nanocluster au(43)cu(12) with high catalytic activity.
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.
Department of Chemistry and Nebraska Center for Nanoscience and Materials, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Yi
Y
Gao
Nan
N
Shao
Yong
Y
Pei
Xiao Cheng
XC
Zeng
D002384:Catalysis; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*
D006046:Gold; D003300:Copper