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Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system

MPS-Authors

Giessel,  Tatjana
Max Planck Society;

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Bradshaw,  Alexander M.
Fritz Haber Institute, Max Planck Society;

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PhysRevB.66.195322.pdf
(Publisher version), 481KB

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Citation

Bengio, S., Ascolani, H., Franco, N., Avila, J., Asensio, M. C., Dudzik, E., et al. (2002). Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system. Physical Review B, 66(19): 195322. doi:10.1103/PhysRevB.66.195322.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-131E-0
Abstract
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.