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Organic-Metal Interface: Adsorption of Cysteine on Au(110) from First Principles

In: High Performance Computing in Science and Engineering '10

Author

Listed:
  • B. Höffling

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

  • F. Ortmann

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

  • K. Hannewald

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

  • F. Bechstedt

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

Abstract

We present ab initio studies of the adsorption of the amino acid cysteine on the Au(110) surface. We perform density functional theory calculations using the repeated-slab supercell method to investigate the molecule-surface interaction which is driven by two functional groups: the deprotonized thiolate head group and the amino group. The interaction of these functional groups with the surface is studied analyzing bonding site, bonding energy, charge redistribution, and changes in the density of states for single bond molecules registering to the surface via only one of the functional groups. For the Au-amino bond we find that positions close to the top-Au-site are energetically favorable, leading to strong bonds that are largely electrostatic in nature. The covalent Au-thiolate bond is strongest for a bonding position at bridge and off-bridge sites and the bonding energy is found to be very sensitive to changes in the bonding geometry.

Suggested Citation

  • B. Höffling & F. Ortmann & K. Hannewald & F. Bechstedt, 2011. "Organic-Metal Interface: Adsorption of Cysteine on Au(110) from First Principles," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '10, pages 119-134, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-15748-6_9
    DOI: 10.1007/978-3-642-15748-6_9
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