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    Adsorption of Benzene on Copper, Silver, and Gold Surfaces

    Access Status
    Fulltext not available
    Authors
    Bilic, Ante
    Reimers, J.
    Hush, N.
    Hoft, R.
    Ford, M.
    Date
    2006
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Bilic, Ante and Reimers, Jeffrey and Hush, Noel and Hoft, R and Ford, M. 2006. Adsorption of Benzene on Copper, Silver, and Gold Surfaces. Journal of Chemical Theory and Computation 2: 1093-1105.
    Source Title
    Journal of Chemical Theory and Computation
    Additional URLs
    http://pubs.acs.org/journals/jctcce/index.html
    http://pubs.acs.org/cgi-bin/article.cgi/jctcce/2006/2/i04/pdf/ct050237r.pdf
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    Open access to this article available via the website of the American Chemical Society. http://acswebcontent.acs.org/home.html

    The website for the Journal of Chemical Theory and Computation is available at:

    http://pubs.acs.org/journals/jctcce/index.html

    URI
    http://hdl.handle.net/20.500.11937/9502
    Collection
    • Curtin Research Publications
    Abstract

    The adsorption of benzene on the Cu(111), Ag(111), Au(111), and Cu(110) surfaces at low coverage is modeled using density-functional theory (DFT) using periodic-slab models of the surfaces as well as using both DFT and complete-active-space self-consistent field theory with second-order M-r-Plesset perturbation corrections (CASPT2) for the interaction of benzene with a Cu13 cluster model for the Cu(110) surface. For the binding to the (111) surfaces, key qualitative features of the results such as weak physisorption, the relative orientation of the adsorbate on the surface, and surface potential changes are in good agreement with experimental findings. Also, the binding to Cu(110) is predicted to be much stronger than that to Cu(111) and much weaker than that seen in previous calculations for Ni(110), as observed. However, a range of physisorptive-like and chemisorptive-like structures are found for benzene on Cu(110) that are roughly consistent with observed spectroscopic data, with these structures differing dramatically in geometry but trivially in energy. For all systems, the bonding is found to be purely dispersive in nature with minimal covalent character. As dispersive energies are reproduced very poorly by DFT, the calculated binding energies are found to dramatically underestimate the observed ones, while CASPT2 calculations indicate that there is no binding at the Hartree- Fock level and demonstrate that the expected intermolecular correlation (dispersive) energy is of the correct order to explain the experimental binding-energy data. DFT calculations performed for benzene on Cu(110) and for benzene on the model cluster indicate that this cluster is actually too reactive and provides a poor chemical model for the system.

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