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research article
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.
Type
research article
Authors
Publication date
1996
Published in
Volume
14
Issue
4
Start page
2809
End page
2811
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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