A. Lizonnordstrom et F. Yndurain, GEOMETRICAL CONFIGURATION OF INTERSTITIAL OXYGEN IN SILICON AND IN GERMANIUM, Solid state communications, 89(9), 1994, pp. 819-822
First principles calculations have been performed to establish the geo
metrical configuration of interstitial oxygen in crystalline silicon a
nd germanium. The calculations are performed in finite but representat
ive clusters of atoms. The results of the calculations confirm early i
ndications 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-degrees whereas the calcul
ated Ge-O-Ge bond angle is 132-degrees.