The effect of network topology on proton trapping in amorphous SiO/sub 2

The effect of network topology on proton trapping in amorphous SiO/sub 2

We report the results of first-principles quantum chemical calculations of the interactions of H/H/sup +/ with oxide ring structures of varying sizes. The calculations suggest that the binding and stability of protons in amorphous SiO/sub 2/ depend upon the topology of the interacting network. A neu...

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Veröffentlicht in:IEEE transactions on nuclear science 2001-12, Vol.48 (6), p.2081-2085
Hauptverfasser: Pineda, A.C., Karna, S.P., Kurtz, H.A., Shedd, W.M., Pugh, R.D.
Format: Artikel
Sprache:eng
Schlagworte:
Amorphous materials
Annealing
Atomic measurements
Chemistry
Hydrogen
Intelligent networks
Lattices
Network topology
Physics
Protons
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Zusammenfassung:We report the results of first-principles quantum chemical calculations of the interactions of H/H/sup +/ with oxide ring structures of varying sizes. The calculations suggest that the binding and stability of protons in amorphous SiO/sub 2/ depend upon the topology of the interacting network. A neutral hydrogen atom, H/sup 0/, does not bind to bridging O atoms in the rings, but may occupy voids within larger rings.
ISSN:0018-9499
1558-1578
DOI:10.1109/23.983176