Rotational invariance and double frustration in the structures of gold clusters growing around the [F.sub.s]-defected MgO (100) surface

Article Abstract:

An investigation of the interaction of small gold clusters and a gold monolayer with the MgO (100) surface surrounding a neutral oxygen vacancy is conducted using density-functional (DF) calculations. Results reveal that the presence of the defect modifies the interaction of fold not only with the vacancy itself, but also with the oxygen and magnesium atoms around it by increasing both the adhesion energy and the equilibrium bond distances.

Italy, Usage, Density functionals, Density functional theory, Atomic properties

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Quick XAFS studies on the Y-type zeolite supported Au catalysts for Co-O2 reaction

Article Abstract:

Au/zeolite catalysts prepared with a deposition-precipitation method were characterized with quick XAFS (QXAFS) in combination with IR. Au2O3 was initially deposited on H-Y (USY) after the preparation of the catalyst by the precipitation-deposition method.

Zeolites, Precipitation (Chemistry)

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Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations

Article Abstract:

The DOS is downshifted when the substrate coverage is increased for all the interface models. The interfacial interaction arises from a charge redistribution within the components of the interface.

Chemical bonds, Ceramic metals, Cermets

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