| Gold nanoparticles supported on metal oxide are important nanomaterials; their applications as biochemical sensors, in optical industry and catalysis have received much attention. The most of gold clusters properties (at first, catalytic activity) strongly depend on a particle size, shape, and type of support. Different quantum-chemical methods: density functional theory with nonempirical local functional PBE, MP2 perturbation theory, and coupled cluster method with single and double substitutions CCSD are used to study structure and properties of Aun, to simulate the influence of ZrO2 support on Au6 structure. Since the information about the strength and nature of interaction of nanoparticles with reactants is very important to understand the mechanisms of catalytic reaction, theoretical data about the adsorption of molecules (H2, O2, hydrocarbons) on gold nanoclusters are presented. A gold atom has a rather large nuclear charge, and therefore relativistic effects should be taken into account. For this reason we used the SBK effective core potential and extended basis functions for describing external electron shells. Possibilities and limitations of each method are also discussed. |
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