Icosahedral Crown Gold Nanocluster Au₄₃Cu₁₂ with High Catalytic Activity

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.

Structure determination in 55-atom Li–Na and Na–K nanoalloys

“…34 However, the BLJ model is not representative of metallic bonding, and most works on bimetallic nanoalloys have been restricted to transition metals. [21][22][23][25][26][27][28][29][30][31][32] From a fundamental point of view, it is a good idea to analyze the structural trends in metallic nanoalloys formed by combining two alkali metals. Pure alkali clusters have been instrumental in our present understanding of metal cluster properties, 35,36 and their mixtures might play a similar role in nanoalloy physics.…”

Adsorption and Reaction of C2H4 and O2 on a Nanosized Gold Cluster: A Computational Study

“…To locate plausible stable adsorption structures of intermediates for the C 2 H 4 ─Au 38 , O 2 ─Au 38 , and O─Au 38 interactions, the C 2 H 4 , O 2 , and O species were placed at various sites on the Au 38 nanocluster as depicted in Figure 1. The stable optimized structures of the C 2 H 4 ─Au 38 , O 2 ─Au 38 , and O─Au 38 interactions are displayed in Information.…”

“…The stable optimized structures of the C 2 H 4 ─Au 38 , O 2 ─Au 38 , and O─Au 38 interactions are displayed in Information. The C 2 H 4 ─Au 38 interactions result in several isomeric configurations according to the various adsorption sites as expected (see Figure 2).…”

Fabrication of high density, adherent films of five-fold symmetric diamond crystals by hot filament chemical vapour deposition

“…), but other compositions are also known (e.g., Cd-Yb, Ti-Zr-Ni, Zn-Mg-Ho, Zn-Mg-Sc, In-AgYb and Pd-U-Si) [2]. Five-fold symmetric (especially icosahedral) structures exhibit many notable properties including high hardness and elastic modulus, low friction and remarkable electronic properties (e.g., very anisotropic electronic transport) [3,4], and consequently attract much publicity [4][5][6][7][8][9]-not least in the context of carbon structures [10][11][12][13]. Growth of five-fold symmetric diamond crystals (FSDCs) by chemical vapour deposition (CVD) methods was first reported by Matsumoto and Matsui [14].…”