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          Institute: Fritz-Haber-Institut     Collection: Molecular Physics     Display Documents



  history
ID: 8328.0, Fritz-Haber-Institut / Molecular Physics
Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system
Authors:Bengio, S.; Ascolani, H.; Franco, Nicolas; Avila, José; Asensio, Maria Carmen; Dudzik, E.; McGovern, Ignatius T.; Giessel, Tatjana; Lindsay, Robert; Bradshaw, Alexander M.; Woodruff, David Phillip
Language:English
Date of Publication (YYYY-MM-DD):2002-11-15
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:66
Issue / Number:19
Start Page:195322-1
End Page:195322-8
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Using scanned-energy mode photoelectron diffraction from the O 1s level, the local structure around the adsorbed OH species resulting from the interaction of H2O with a Si(100)(2x1) has been determined, by a combination of direct data inversion using a "projection" method and multiple-scattering simulations. The O atom is bonded to a surface Si atom with a Si-O bond length of 1.67+/-0.03 Angstrom, the Si-O bond being tilted away from the surface normal by 19+/-4degrees. This bonding Si atom is at one end of a surface dimer, which lies parallel to the surface to within +/-9degrees, but there appears to be a lateral offset of the dimer along the dimer direction away from the fully symmetric position by approximately 0.3 Angstrom, possibly reflecting a residual asymmetry associated with the adsorbate bonding. The main structural parameters are in excellent agreement with the results of a previously published density-functional theory slab calculation.
Free Keywords:MODE PHOTOELECTRON DIFFRACTION; SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; WATER; ENERGY; H2O; SURFACES; SI(100); IDENTIFICATION; APPROXIMATION
External Publication Status:published
Document Type:Article
Communicated by:Gerard Meijer
Affiliations:Fritz-Haber-Institut/Molecular Physics
External Affiliations:Conicet, Comisión Nac. de Energía Atómica, Bariloche, Argentina,
Inst. de Ciencia de Materiales, CSIC, Madrid, Spain,
LURE, Univ. de Paris Sud, France,
Physics Dept., Trinity College, Dublin, Ireland,
Physics Dept., Univ. Warwick, Coventry, UK
Identifiers:URL:http://ojps.aip.org/getabs/servlet/GetabsServlet?p...
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