Model for theCenter in Alpha Quartz
- 2 December 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 55 (23), 2614-2617
- https://doi.org/10.1103/physrevlett.55.2614
Abstract
A model for the paramagnetic center in alpha quartz is tested by means of semiempirical molecular-orbital calculations. The center is proposed to be a variant of the center (a hydrogen atom substituted for an oxygen atom) with one silicon neighbor relaxed outward, into a "bonded interstitial" position. This silicon is responsible for most of the unpaired spin. The calculations indicate that is slightly more stable than , and that there is a large barrier between the two configurations (0.6 eV). Further implications of this model are discussed.
Keywords
This publication has 20 references indexed in Scilit:
- Hole traps and trivalent silicon centers in metal/oxide/silicon devicesJournal of Applied Physics, 1984
- Theory of the peroxy-radical defect in-SiPhysical Review B, 1982
- Unrestricted open-shell calculations by MINDO/3. Geometries and electronic structure of radicalsJournal of the American Chemical Society, 1976
- Electronic structure ofcenters in SiPhysical Review B, 1975
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO methodJournal of the American Chemical Society, 1975
- Oxygen vacancy model for the E1′ center in SiO2Solid State Communications, 1974
- Paramagnetic Spectra ofCenters in Crystalline QuartzPhysical Review B, 1963
- Trapped Electrons in Irradiated Quartz and Silica: II, Electron Spin ResonanceJournal of the American Ceramic Society, 1960
- Trapped Electrons in Irradiated Quartz and Silica: I, Optical AbsorptionJournal of the American Ceramic Society, 1960
- Paramagnetic Resonance of Color Centers in Germanium-Doped QuartzThe Journal of Chemical Physics, 1959