First-principle calculations based on cluster models have been performed to compute the observable electronic properties of a series of dia- and paramagnetic point defects in SiO2. Vibrational modes, hyperfine coupling constants, and core level binding energies have been determined at the Hartree-Fock and gradient corrected density functional theory levels and compared with the experimental infra-red, electron paramagnetic resonance and X-ray photoemission spectral features, when available. The results show the potential of the combined use of quantum mechanical calculations and spectroscopic measurements for the structural description of point defects in silica. (C) 1999 Elsevier Science B.V. All rights reserved.

Pacchioni, G., Vitiello, M. (1999). Infra-red, electron paramagnetic resonance and x-ray photoemission spectral properties of point defects in silica from first-principle calculations. JOURNAL OF NON-CRYSTALLINE SOLIDS, 245(1-3), 175-182 [10.1016/S0022-3093(98)00888-6].

Infra-red, electron paramagnetic resonance and x-ray photoemission spectral properties of point defects in silica from first-principle calculations

PACCHIONI, GIANFRANCO;
1999

Abstract

First-principle calculations based on cluster models have been performed to compute the observable electronic properties of a series of dia- and paramagnetic point defects in SiO2. Vibrational modes, hyperfine coupling constants, and core level binding energies have been determined at the Hartree-Fock and gradient corrected density functional theory levels and compared with the experimental infra-red, electron paramagnetic resonance and X-ray photoemission spectral features, when available. The results show the potential of the combined use of quantum mechanical calculations and spectroscopic measurements for the structural description of point defects in silica. (C) 1999 Elsevier Science B.V. All rights reserved.
Articolo in rivista - Articolo scientifico
difetti, ossidi, spettroscopia, calcoli teorici
English
1-apr-1999
245
1-3
175
182
none
Pacchioni, G., Vitiello, M. (1999). Infra-red, electron paramagnetic resonance and x-ray photoemission spectral properties of point defects in silica from first-principle calculations. JOURNAL OF NON-CRYSTALLINE SOLIDS, 245(1-3), 175-182 [10.1016/S0022-3093(98)00888-6].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/212
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