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Title: First-principles study of water adsorption on α-SiO{sub 2} [110] surface

Abstract

We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (α-SiO{sub 2}) [110] surface and analyzed the influence of water molecule on its energetics, structure and electronic properties using density functional theory based first principles calculations. The inhomogeneous topology of the α-SiO{sub 2} 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-SiO{sub 2} to the water molecule occurs upon the formation of a partially occupied level laying above conduction band level.

Authors:
 [1];  [2]
  1. Department of Physics, MK Bhavnagar University, Bhavnagar-364001 (India)
  2. Department of Physics, Faculty of Science, the M.S. University of Baroda, Vadodara-390 002 (India)
Publication Date:
OSTI Identifier:
22611434
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; AMORPHOUS STATE; CHARGE DENSITY; COMPUTERIZED SIMULATION; DENSITY; DENSITY FUNCTIONAL METHOD; MOLECULES; SILICON; SILICON OXIDES; SURFACES; WATER

Citation Formats

Mankad, Venu, and Jha, Prafulla K., E-mail: prafullaj@yahoo.com. First-principles study of water adsorption on α-SiO{sub 2} [110] surface. United States: N. p., 2016. Web. doi:10.1063/1.4960455.
Mankad, Venu, & Jha, Prafulla K., E-mail: prafullaj@yahoo.com. First-principles study of water adsorption on α-SiO{sub 2} [110] surface. United States. doi:10.1063/1.4960455.
Mankad, Venu, and Jha, Prafulla K., E-mail: prafullaj@yahoo.com. Mon . "First-principles study of water adsorption on α-SiO{sub 2} [110] surface". United States. doi:10.1063/1.4960455.
@article{osti_22611434,
title = {First-principles study of water adsorption on α-SiO{sub 2} [110] surface},
author = {Mankad, Venu and Jha, Prafulla K., E-mail: prafullaj@yahoo.com},
abstractNote = {We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (α-SiO{sub 2}) [110] surface and analyzed the influence of water molecule on its energetics, structure and electronic properties using density functional theory based first principles calculations. The inhomogeneous topology of the α-SiO{sub 2} 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-SiO{sub 2} to the water molecule occurs upon the formation of a partially occupied level laying above conduction band level.},
doi = {10.1063/1.4960455},
journal = {AIP Advances},
number = 8,
volume = 6,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}