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First-principles study of Si 2p core-level shifts at water and hydrogen covered Si(001)2x1 surfaces

Using a first-principles approach, we study Si 2p core-level shifts at water and hydrogen covered Si(001)2 x 1 surfaces. After allowing for full relaxation of the surface structures, core-level shifts are calculated including core-hole relaxation effects. We find that dissociated water on the Si(001)2 x 1 surface induces a core-level shift of 1.1 eV to higher binding energies, in good agreement with experiment. In the case of the hydrogen terminated Si(001)2 x 1 surface, calculated surface shifts are small (about 0.2 eV) and comparable to shifts of subsurface Si atoms. (C) 1996 American Vacuum Society.

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    Record created on 2009-10-08, modified on 2016-08-08

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