title: Reactions and diffusion of water and oxygen molecules in amorphous SiO2.
abstract: Water and oxygen molecules determine many of the properties of amorphous SiO2 used in several technologies, but the underlying atomic-scale processes remain unresolved. We report results of first-principles calculations showing that a wide range of behavior is possible in an amorphous environment, including diffusion of the molecule as a whole and various reactions with the network. Experimental data including oxygen exchange reaction and radiation sensitivity are accounted for. The possibility of H3O+ formation as a source of positive charge is discussed.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.forename: T
authors.initials: T
authors.lastname: Bakos
authors.forename: S N
authors.initials: SN
authors.lastname: Rashkeev
authors.forename: S T
authors.initials: ST
authors.lastname: Pantelides