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First-principles study of water adsorption on α-SiO2
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We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (α-SiO2)  surface and analyzed the influence of water molecule on its energetics, structure and elctronic propertes using density functional theory based first principles calculations. The inhomogeneous topology of the α-SiO2 clean surface promotes a total charge density displacement on the adsorbed water molecule and giving rise to electron-rich as well as hole-rich region. The electronic charge transfer from a α-SiO2 to the water molecule occurs upon the formation of a partially occupied level laying above conduction band level.
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