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The structure of methoxy species on Cu(110): a combined photoelectron diffraction and density functional theory determination

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Kreikemeyer Lorenzo, D., Bradley, M. K. (Matthew K.), Unterberger, W. (Werner), Duncan, David A., Lerotholi, T. J., Robinson, Jim, Dr. and Woodruff, D. P. (2011) The structure of methoxy species on Cu(110): a combined photoelectron diffraction and density functional theory determination. Surface Science, Vol.605 (No.1-2). pp. 193-205. doi:10.1016/j.susc.2010.10.019

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Official URL: http://dx.doi.org/10.1016/j.susc.2010.10.019

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Abstract

The local structure of the methoxy species on Cu(110) has been investigated experimentally using chemical-state specific O is scanned-energy mode photoelectron diffraction (PhD), and also by density functional theory (DFT) calculations. The PhD data show a clear preference for adsorption with the 0 bonding atoms in short-bridge sites, though the best fit of multiple-scattering simulations to the experimental data is achieved with two slightly different short-bridge geometries. The DFT calculations also show that not only are the short-bridge sites energetically favoured in isolation, but that coordination to pairs of Cu adatoms has a similar energy. A structure consistent with both the PhD data and the DFT calculations is proposed for the previously-observed (5 x 2)pg ordered phase, based on methoxy species in short-bridge sites on pairs of Cu adatoms and on the underlying surface. Simulated scanning tunnelling microscopy images agree well with those observed experimentally, while the model is also shown to be consistent with the qualitative behaviour seen in early X-ray photoelectron diffraction (XPD) forward-scattering experiments. (C) 2010 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Chemisorption, Diffraction, Quantum chemistry, Density functionals, Copper
Journal or Publication Title: Surface Science
Publisher: Elsevier BV
ISSN: 0039-6028
Official Date: January 2011
Dates:
DateEvent
January 2011Published
Volume: Vol.605
Number: No.1-2
Page Range: pp. 193-205
DOI: 10.1016/j.susc.2010.10.019
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)

Data sourced from Thomson Reuters' Web of Knowledge

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