Oxidation was studied, at dangling bonds on the H-terminated (100) surface, by means of first-principles calculations. It was found that oxidation occurred easily at exposed dangling bonds on the H-terminated (100) surface. The dissociated O atoms were chemisorbed at a dimer bond and a back-bond; thus resulting in adjacent H-atom migration onto the dangling bond. As a result of alternating oxidation and subsequent H-atom migration, atomic wire oxidation was found to occur on the H-terminated (100)

surface at low temperatures, without desorbing H atoms; as observed in scanning tunnelling microscopy experiments.

Atomic Wire Oxidation of H-Terminated Si(100)-(2 x 1): Domino Reaction via Oxidation and H Migration. K.Kato, H.Kajiyama, S.Heike, T.Hashizume, T.Uda: Physical Review Letters, 2001, 86[13], 2842-5