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High Performance Computing in Science and Engineering '10 pp 119–134Cite as

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

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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.

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Authors and Affiliations

  1. European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743, Jena, Germany

    B. Höffling, F. Ortmann, K. Hannewald & F. Bechstedt

Authors
  1. B. Höffling
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  2. F. Ortmann
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  3. K. Hannewald
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  4. F. Bechstedt
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Corresponding author

Correspondence to B. Höffling .

Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste und, Hochleistungsrechnen (ZIH), TU Dresden, Dresden, 01062, Germany

    Wolfgang E. Nagel

  2. , Abt. Angewandte Mathematik, Universität Freiburg, Hermann-Herder-Str. 10, Freiburg, 79104, Germany

    Dietmar B. Kröner

  3. Stuttgart (HLRS), Universität Stuttgart, Höchstleistungsrechenzentrum, Nobelstraße 19, Stuttgart, 70569, Germany

    Michael M. Resch

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Höffling, B., Ortmann, F., Hannewald, K., Bechstedt, F. (2011). Organic-Metal Interface: Adsorption of Cysteine on Au(110) from First Principles. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering '10. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15748-6_9

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