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Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study

Research output: Contribution to journalJournal article

Published
  • Daniela Künzel
  • Katrin Tonigold
  • Jan Kučera
  • Michael Roos
  • Harry E. Hoster
  • R. Jürgen Behm
  • Axel Groß
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<mark>Journal publication date</mark>22/08/2011
<mark>Journal</mark>ChemPhysChem
Issue number12
Volume12
Number of pages4
Pages (from-to)2242-2245
Publication StatusPublished
Early online date27/06/11
<mark>Original language</mark>English

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.