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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
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 | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| 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: |
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| 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) |
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