Reactions and diffusion of water and oxygen molecules in amorphous SiO2 |
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Authors: | Bakos T Rashkeev S N Pantelides S T |
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Institution: | Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA. |
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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. |
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