Reactions and diffusion of water and oxygen molecules in amorphous SiO2.

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.