Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 55: Theoretical methods II

O 55.8: Talk

Wednesday, March 28, 2012, 18:30–18:45, MA 043

Dispersion corrected DFT studies of molecule-surface interactions — •Katrin Tonigold and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

The interfaces between soft and condensed matter are of vital importance for technological applications as well as in biological systems. Thus, a thorough description of both the substrate-adsorbate and the adsorbate-adsorbate interactions occuring at the interface is needed. In many cases these interactions are dominated by dispersion. Unfortunately, commonly used GGA density functionals are not able to describe these long-range correlation effects and more sophisticated methods are often computationally too demanding to be applied to extended surfaces.

Therefore, we employ and try to validate DFT-GGA calculations with semiempirical corrections for dispersion effects (DFT-D) regarding the adsorption of different kinds of molecules on (metallic) surfaces. Not only for the physisorption of aromatic molecules [1] or the interactions of the rest groups of chemisorbed thiolate molecules, but also for the adsorption of rather small inorganic molecules, such as water bilayers on metallic surfaces, dispersive interactions were found to be important [2].

[1] K. Tonigold and A. Groß, J. Chem. Phys. 132, 224701 (2010).
[2] K. Tonigold and A. Groß, J. Comput. Chem., accepted.