First-principles study of water adsorption on α-SiO2 [110] surface

Abstract

We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (α-SiO2) [110] 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.