InitialH2O-induced Oxidation of Si(100)–(2×1)

Surface infrared absorption spectroscopy and density functional cluster calculations are used to definitively demonstrate that the Si-Si dimer bond is the target for the initial insertion of oxygen into the Si(100)– $(2\times 1)$ surface, following ${\mathrm{H}}_2\mathrm{O}$ exposure and annealing. This reaction, in turn, facilitates the subsequent incorporation of O into the Si backbonds, thereby promoting (local) oxidation.