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

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

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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.

Item Type:
Journal Article
Journal or Publication Title:
ChemPhysChem
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100/3107
Subjects:
ID Code:
84243
Deposited By:
Deposited On:
24 Jan 2017 13:40
Refereed?:
Yes
Published?:
Published
Last Modified:
01 Jan 2020 09:28