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Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study
Author(s) -
Künzel Daniela,
Tonigold Katrin,
Kučera Jan,
Roos Michael,
Hoster Harry E.,
Behm R. Jürgen,
Groß Axel
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100240
Subject(s) - adsorption , density functional theory , graphite , supramolecular chemistry , force field (fiction) , london dispersion force , dispersion (optics) , computational chemistry , yield (engineering) , materials science , chemical physics , field (mathematics) , chemistry , thermodynamics , molecule , physics , organic chemistry , quantum mechanics , mathematics , van der waals force , pure mathematics
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.