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    Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

    Access Status
    Fulltext not available
    Authors
    Ford, M.
    Hoft, R.
    Gale, Julian
    Date
    2006
    Type
    Journal Article
    
    Metadata
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    Citation
    Ford, M and Hoft, R and Gale, Julian. 2006. Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory. Molecular Simulation 32 (15): 1219-1225.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020601052872
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    URI
    http://hdl.handle.net/20.500.11937/13086
    Collection
    • Curtin Research Publications
    Abstract

    The adsorption energetics of methanethiolate and benzenethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordinates implementation for geometry input and structure optimisation. Both molecules are covalently bound with interaction energies of 1.85 and 1.43 eV for methanethiolate and benzenethiolate, respectively. The preferred binding site is slightly offset from the bridge site in both cases towards the fcc-hollow. The potential energy surfaces (PES) have depths of 0.36 and 0.22 eV, the hollow sites are local maxima in both cases, and there is no barrier to diffusion of the molecule at the bridge site. The corresponding dimers are weakly bound for methanethiolate and benzenethiolate, with binding energies of 0.38 and 0.16 eV, respectively, and the preferred binding geometry is with the two sulphur atoms close to adjacent atop sites. The barrier to dissociation of the dimer dimethyl disulphide is estimated to lie between 0.3 and 0.35 eV.

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