Single cysteine adsorption on Au(110): A first-principles study

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

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The single-molecule adsorption of cysteine on the Au(110) surface is investigated by means of density-functional theory. The amino-gold and thiolate-gold bonds are studied separately to assess their relative contribution to the molecule-substrate bond. We analyze the bonding strength, electron redistribution, and changes in the density of states for the isolated bonds of these functional groups to the surface and for simultaneous bonding via both groups. Adsorbate-substrate geometries are obtained from total-energy minimizations. Flat adsorption configurations with S-Au at an off-bridge site and NH2 -Au at an off-top site are found to be energetically favored.

Original languageEnglish
Article number045407
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number4
StatePublished - 12 Jan 2010
Externally publishedYes


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