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We have investigated the adsorption of molecular (gaseous) SiO 2 on a clean Si(100) p(2×2) reconstructed surface using density functional theory based methods. The SiO 2 molecule is found to be chemisorbed on various sites on the Si surface and the most energetically favourable structure is on top of the dimers. The minimum energy pathways for the various adsorption channels indicate...
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 ...
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