Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 13: Polymeric biomolecular films

O 13.6: Talk

Monday, March 26, 2012, 17:15–17:30, MA 005

Bis(terpyridine) adsorption on graphite and graphene: Theoretical studies — •Daniela Künzel and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

Bis(terpyridines) (BTPs) form various self-assembled monolayer structures on different surfaces such as graphite or graphene [1]. Their adsorption properties and the structure formation are of interest from a fundamental point of view and for possible applications. The ordered adsorption process is governed by strong van der Waals interactions between the BTP molecule and the surface and by weak intermolecular hydrogen bonds. Using dispersion-corrected DFT, the surface-adsorbate interaction of isolated molecules can be described accurately [2].
Interesting effects on the structure formation can occur when the surface shows periodic lateral variations on a larger scale in its properties. As an example, force field results addressing the BTP adsorption on a buckled graphene adlayer on Ru(0001) will be presented [3].
[1] C. Meier, D. Künzel et al., J. Phys. Chem. C 2010, 114, 1268.
[2] D. Künzel, K. Tonigold, J. Kucera, M. Roos, H. Hoster, R.J. Behm, A. Groß ChemPhysChem 2011, 12, 2242.
[3] M. Roos, D. Künzel, B. Uhl, H. Huang, O.B. Alves, H. Hoster, A. Groß, R.J. Behm J. Am. Chem. Soc. 2011, 133, 9208.