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.
Gao
Yi
Y
Department of Chemistry and Nebraska Center for Nanoscience and Materials, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Shao
Nan
N
Pei
Yong
Y
Zeng
Xiao Cheng
XC
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