Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 52: Organic/bio Molecules on Metal Surfaces V

O 52.10: Talk

Wednesday, March 13, 2013, 18:15–18:30, H38

An explicit solvation model for the force field description of bis(terpyridine) adsorption — •Daniela Künzel and Axel Groß — Institute for Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

In the theoretical modeling of organic adlayers that are deposited from solution the solvent is typically not taken into account.[1] Instead, calculations are often carried out at the solid/vacuum interface. DFT and force field simulations of bis(terpyridine) (BTP) adsorption have shown that even such a simple model is able to reproduce and explain experimental observations made at the solid/liquid interface.[2] However, any effects the solvent might have on the system remain unknown.

Thus we now present the use of an explicit solvation model for the force field simulation of the ordered BTP adsorption on graphite. Even though different force fields yield different quantitative values for the energetics of the molecules in solution, the effect of solvation can at least be distinguished in a qualitative way.

The calculations show that solvation has a significant effect on the thermochemistry of BTP adsorption. Properties of the ordered adsorbate layers are also affected by these changes. Finally, taking solvation into account can also help to gain a deeper understanding of the structure formation process.

[1] Kucera, J.; Groß, A. Langmuir 2008, 24, 13985.

[2] Meier et al. J. Phys. Chem. C 2010, 114, 1268-1277. Künzel et al. Phys. Chem. Chem. Phys. 2009, 11, 8867-8878.