Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
<mark>Journal publication date</mark> | 22/08/2011 |
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<mark>Journal</mark> | ChemPhysChem |
Issue number | 12 |
Volume | 12 |
Number of pages | 4 |
Pages (from-to) | 2242-2245 |
Publication Status | Published |
Early online date | 27/06/11 |
<mark>Original language</mark> | English |
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.