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- W2147782014 abstract "We report a systematic density functional theory investigation of adsorption of small Aun (n =1–6) clusters on ideal and defected MgO(100) single crystal surfaces and Mo(100) supported thin MgO(100) films. As a model defect, we consider a neutral surface oxygen vacancy (Fs). Optimal adsorption geometries and energies, cluster formation energies and cluster charges are discussed and compared in detail over four different substrates. For a given cluster size, the adsorption energy among these substrates increases in the order MgO, Fs/MgO, MgO/Mo and Fs/MgO/Mo. While cluster growth by association of atoms from gas phase is exothermic on all the substrates, cluster growth by diffusion and aggregation of pre-adsorbed Au atoms is an endothermic process for Au1→Au2, Au3→Au4 and Au5→Au6 on MgO/Mo and Au2→Au3 and Au5→Au6 on Fs/MgO/Mo. The adsorbed clusters are close to neutral on MgO, but adopt a significant anionic charge on other supports with the increasing order: MgO/Mo, Fs/MgO and Fs/MgO/Mo. The adsorption strength thus correlates with the amount of negative charge transferred from the substrate to gold." @default.
- W2147782014 created "2016-06-24" @default.
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- W2147782014 date "2007-09-20" @default.
- W2147782014 modified "2023-09-23" @default.
- W2147782014 title "Adsorption of small Au clusters on MgO and MgO/Mo: the role of oxygen vacancies and the Mo-support" @default.
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- W2147782014 doi "https://doi.org/10.1088/1367-2630/9/9/339" @default.
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