UNSPECIFIED (2002) Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system. PHYSICAL REVIEW B, 66 (19). -. doi:10.1103/PhysRevB.66.195322 ISSN 1098-0121.

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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.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Journal or Publication Title:	PHYSICAL REVIEW B
Publisher:	AMERICAN PHYSICAL SOC
ISSN:	1098-0121
Official Date:	15 November 2002
Dates:	Date Event 15 November 2002 UNSPECIFIED
Volume:	66
Number:	19
Number of Pages:	8
Page Range:	-
DOI:	10.1103/PhysRevB.66.195322
Publication Status:	Published

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