Previous studies on the oxidation of Si(100) have neglected the effects of surface reconstruction. Using total energy methods within a restricted Hartree-Fock framework the authors explicitly include the effects of reconstruction on the adsorption of atomic oxygen on this surface. A new low-coverage 2 x 1 structure was found in which the Si surface-sub-surface bonds were tilted by about 12° with respect to the surface normal. This structure reverts to a 1 x 1 as the oxygen coverage increases in agreement with experimental predictions.

Adsorption of Atomic Oxygen on the Si(100) Surface. P.V.Smith, A.Wander: Journal of Physics - Condensed Matter, 1989, 1[SB], 205-6