Interaction of acetone with the Si(0 0 1) surface

Title: Interaction of acetone with the Si(0 0 1) surface
Creator: Saraireh, S. A.; Smith, P. V.; Radny, M. W.; Schofield, S. R.; King, B. V.
Relation: Surface Science Vol. 602, Issue 22, p. 3484-3498
Publisher Link: http://dx.doi.org/10.1016/j.susc.2008.08.027
Publisher: Elsevier
Resource Type: journal article
Date: 2008
Description: The adsorption of acetone [(CH₃)₂CO] on the Si(0 0 1) surface has been investigated using density functional theory (DFT) and scanning tunneling microscopy (STM). Three distinct features have been observed in the experimental STM images – one single-dimer and two two-dimer wide features. We have considered 32 different possible adsorbate configurations corresponding to the [2 + 2] cycloaddition, dative bonded, α-Hydrogen cleavage, C-H bond cleavage, methyl cleavage, cross-dimer bridging, O-dimer insertion, OH cleavage, alcohol-like, end-bridging and dimer-bridging structures. The optimised geometry, binding energy, and simulated filled- and empty-state STM images for each of these possible configurations are presented. These results have facilitated the identification of the three experimentally-observed acetone adsorbate structures.
Subject: density functional calculations; scanning tunneling microscopy; chemisorption; silicon; ketones; semiconducting surfaces
Identifier: uon:5344
Identifier: http://hdl.handle.net/1959.13/43222
Identifier: ISSN:0039-6028
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