The electronic and molecular structure of interstitial O2 in silica (SiO2) has been theoretically investigated by coupling the molecular cluster model to density functional theory. Calculations include the evaluation of optimised geometrical parameters, guest–host interaction energies and impurity vibrational frequencies. Results indicate that the inclusion of O2 in SiO2 is an endothermic process scarcely affecting the impurity electronic and structural properties.
A Theoretical Study of the Electronic Structure of O2 Interstitial Impurities in Silica
CASARIN, MAURIZIO;
2003
Abstract
The electronic and molecular structure of interstitial O2 in silica (SiO2) has been theoretically investigated by coupling the molecular cluster model to density functional theory. Calculations include the evaluation of optimised geometrical parameters, guest–host interaction energies and impurity vibrational frequencies. Results indicate that the inclusion of O2 in SiO2 is an endothermic process scarcely affecting the impurity electronic and structural properties.File in questo prodotto:
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