A theoretical study of the electronic structure of O-2 interstitial impurities in silica

The electronic and molecular structure of interstitial O-2 in silica NOD 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 O-2 in SiO2 is an endothermic process scarcely affecting the impurity electronic and structural properties. (C) 2003 Elsevier B.V. All rights reserved.