Künzel, Daniela and Tonigold, Katrin and Kučera, Jan and Roos, Michael and Hoster, Harry E. and Behm, R. Jürgen and Groß, Axel (2011) Adsorption of supramolecular building blocks on graphite : A force field and density functional theory study. ChemPhysChem, 12 (12). pp. 2242-2245. ISSN 1439-4235
Full text not available from this repository.Abstract
Supramolecular building blocks: The adsorption of the oligopyridine isomers 2,4′-BTP and 3,3′-BTP on graphite (see picture) is studied with force field and dispersion-corrected density functional theory (DFT-D) methods. Whereas the used force fields yield different adsorption geometries and strongly varying adsorption energies, the adsorption energy obtained with DFT-D is in rather good agreement with experiment.