Abstract
Abstract We extend our previous quantum-chemical calculations of the incorporation and motion of interstitial molecular oxygen in silica. Our results based on CNDO calculations for an α-quartz cluster show how the key energies vary with strain e zz along the c axis and normal to it (e xxy e yy). The results show the overall Arrhenius energy varies as (1·18 − 12·16[e xx + e yy] − 5·14 e xx)eV, with the larger component (0·79−3·13[e xx, + e yy] − 1·96e zz) eV being the activation energy for motion. We compare the predictions with experiment and discuss implications for silicon oxidation.
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