Geometrical configuration of interstitial oxygen in silicon and in germanium

Abstract

First principles calculations have been performed to establish the geometrical configuration of interstitial oxygen in crystalline silicon and germanium. The calculations are performed in finite but representative clusters of atoms. The results of the calculations confirm early indications of the puckered character of both Si-O-Si and Ge-O-Ge bonds. The Si-O-Si bond angle is found to be 153° whereas the calculated Ge-O-Ge bond angle is 132°.