Phys. Rev. Lett. 88, 055508 (2002) [4 pages]Reactions and Diffusion of Water and Oxygen Molecules in Amorphous SiO2Received 29 May 2001; published 23 January 2002 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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.055508
DOI:
10.1103/PhysRevLett.88.055508
PACS:
61.72.Bb, 61.72.Ji, 61.80.-x, 66.30.Jt
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