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

The local structure of the methoxy species on Cu(110) has been investigated experimentally using chemical-state specific O 1s 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 O...

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Bibliographic Details
Published in:Surface science 2011, Vol.605 (1), p.193-205
Main Authors: Kreikemeyer Lorenzo, D., Bradley, M.K., Unterberger, W., Duncan, D.A., Lerotholi, T.J., Robinson, J., Woodruff, D.P.
Format: Article
Language:English
Subjects:
Ab initio quantum chemical calculations
Bonding
Catalysis photoelectron diffraction
Chemisorption
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Copper
Copper methanol
Cross-disciplinary physics: materials science
rheology
Density functional theory
Diffraction
Exact sciences and technology
Mathematical models
Photoelectrons
Physics
Simulation
Surface chemistry
Surface structure
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Summary:The local structure of the methoxy species on Cu(110) has been investigated experimentally using chemical-state specific O 1s 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 O 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 × 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.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2010.10.019