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

Venu Mankad | Zendy; Prafulla K. Jha | Zendy

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

Author(s) -

Venu Mankad,

Prafulla K. Jha

Publication year - 2016

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4960455

Subject(s) - adsorption , molecule , density functional theory , chemical physics , charge density , materials science , silicon , charge (physics) , chemistry , computational chemistry , physics , optoelectronics , organic chemistry , quantum mechanics

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

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