Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 6: Metal substrates: Adsorption of organic / bio molecules I

O 6.2: Talk

Monday, March 22, 2010, 11:30–11:45, H36

Adsorption of Bis(terpyridine) studied with DFT and Force Field Methods — •Daniela Künzel and Axel Groß — Institute for Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

Bis(terpyridine) (BTP) molecules can form a number of different ordered surface structures on metal and graphite substrates [1]. The structural variability in combination with easily modifiable properties turn the BTP molecules into interesting candidates for theoretical and experimental studies.

Both DFT and force field methods are used to study the formation and modification of 3,3’-BTP and 2,4’-BTP surface structures. Self-assembling into ordered monolayers is directed by the formation of weak intermolecular C-H⋯N hydrogen bonds and by van-der-Waals and π-π interactions with the surface. Depending on the BTP isomer, substrate and adsorption conditions, different phases can be observed and their stability estimated. The modification of the surface structures by the formation of host-guest systems or by the interaction with additional oxygen will also be addressed.

[1] C. Meier, M. Roos, D. Künzel, A. Breitruck, H.E. Hoster, K. Landfester, A. Groß, R. J. Behm and U. Ziener, J. Phys. Chem. C (2009), DOI: 10.1021/jp910029z.