By using a structural model, various properties of the Si(100)/SiO2 interface were predicted. Monte Carlo simulations of the interface were performed by using semi-empirical interaction potentials. In the first step, the system was relaxed. This relaxation permitted the usual values of bond lengths to be attained, while the silica at the interface retained several features of the initial configuration. There was no tendency for the free volume to collapse in the interfacial region, and the density was slightly higher than that of tridymite. Two types of Si-Si bond were found. Due to the constraints which were imposed by the very low O pressure, the real system accommodated a number of O vacancies. It was shown that these vacancies were much more easily accommodated at the interface, because of electrostatic interactions.

S.Carniato, G.Boureau, J.H.Harding: Philosophical Magazine A, 1997, 75[5], 1435-45