DISSOCIATED WATER ONSi(100): RELATION BETWEEN STM TOPOGRAPH AND ACTUAL GEOMETRY

A. Bilić, J. R. Reimers and N. S. Hush
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A. Bilić: School of Chemistry, University of Sydney, NSW 2006, Australia
J. R. Reimers: School of Chemistry, University of Sydney, NSW 2006, Australia
N. S. Hush: School of Chemistry, University of Sydney, NSW 2006, Australia;

Surface Review and Letters (SRL), 2004, vol. 11, issue 02, 185-190

Abstract: We have modeled the dissociative chemisorption of water on theSi(100)-(2×1)surface using a generalized gradient approximation of density functional theory and a periodic slab model of the surface. For the energetically favorable structures, scanning tunneling microscope topographs of the filled states are simulated. These exhibit distinctively dark characteristics where water "islands" are formed, in agreement with experimental findings. In addition, they indicate that the hydrogen-atom and hydroxyl-radical adducts display somewhat different contrasts. Furthermore, in the case of a partial saturation of aSidimer a prominent brightness is predicted for the unsaturatedSiatoms if their dimer-forming counterparts are saturated by hydroxyl species, while in the case of hydrogen saturation the contrast is rather dim.

Keywords: Chemisorption; water; silicon; density functional calculations (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0218625X04006049

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