Abstract
By employing ab initio electronic structure calculations, we investigated the adsorption of single oxygen atoms on vicinal Si(001) surfaces with single-layer SA and SB steps. The calculations in this study showed that the oxygen adatom preferetially adsorbs not only on the rebond sites of the rebonded step-edge Si atoms (RSAs) at the SB step but also on the backbond site of the down Si atom of the step-edge Si dimer on the upper terrace of the SB step. For more detailed information, the electronic properties of the adsorption structures of the oxygen adatoms were also examined. All these calculations showed that the lattice relaxation of the RSAs near the rebonded SB step played a signi cant role in the adsorption of the single oxygen atoms on the vicianl Si(001) surfaces with the single-layer steps.
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