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

We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (alpha-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 alpha-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 alpha-SiO2 to the water molecule occurs upon the formation of a partially occupied level laying above conduction band level. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).