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O: Fachverband Oberflächenphysik

O 13: Polymeric biomolecular films

O 13.4: Vortrag

Montag, 26. März 2012, 16:45–17:00, MA 005

Interaction of noble gas atoms and aromatic molecules with Au substrates: dispersion-corrected DFT calculations — •Uwe Friedel and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

Dispersion-corrected density functional theory calculations provide a computationally efficient method to evaluate the adsorption properties of atoms and molecules that are bound via van der Waals forces to surfaces. We have used this approach to address the interaction of noble gas atoms and aromatic molecules with metal surfaces. First, the reliability of this approach has been validated by comparing it with high-quality quantum chemical calculations for small finite reference systems. The calculated adsorption energies are in good agreement with available experimental data. The relevance of our results with respect to the interpretation of images obtained with the scanning tunneling hydrogen microscope [1] are discussed.
[1] S. Tautz et al., Direct Imaging of Intermolecular Bonds in Scanning Tunneling Microscopy, J. Am. Chem. Soc. 2010, 132, 11864-11865