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To model the adsorption of Au + cation in aqueous solution on the semiconductor surface, the interactions of Au + and hydrated Au + cations with clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Møller–Plesset second-order perturbation (MP2) methods. Si(111) surface was described with Si 7 H 11 , Si 11 H ...
To evaluate the interactions between the atoms of Au, Ag and Cu and clean Si(111) surface, two types of silicon clusters Si 4 H 7 and Si 16 H 20 together with their metal complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different...
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