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

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Adsorption of supramolecular building blocks on graphite : A force field and density functional theory study. / Künzel, Daniela; Tonigold, Katrin; Kučera, Jan; Roos, Michael; Hoster, Harry E.; Behm, R. Jürgen; Groß, Axel.

In: ChemPhysChem, Vol. 12, No. 12, 22.08.2011, p. 2242-2245.

Research output: Contribution to journalJournal article

Harvard

Künzel, D, Tonigold, K, Kučera, J, Roos, M, Hoster, HE, Behm, RJ & Groß, A 2011, 'Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study', ChemPhysChem, vol. 12, no. 12, pp. 2242-2245. https://doi.org/10.1002/cphc.201100240

APA

Künzel, D., Tonigold, K., Kučera, J., Roos, M., Hoster, H. E., Behm, R. J., & Groß, A. (2011). Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study. ChemPhysChem, 12(12), 2242-2245. https://doi.org/10.1002/cphc.201100240

Vancouver

Author

Künzel, Daniela ; Tonigold, Katrin ; Kučera, Jan ; Roos, Michael ; Hoster, Harry E. ; Behm, R. Jürgen ; Groß, Axel. / Adsorption of supramolecular building blocks on graphite : A force field and density functional theory study. In: ChemPhysChem. 2011 ; Vol. 12, No. 12. pp. 2242-2245.

Bibtex

@article{149cb65b00b04dcaa60613a1577fc9b0,
title = "Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study",
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.",
keywords = "adsorption, density functional calculations, graphene, molecular modeling, supramolecular chemistry",
author = "Daniela K{\"u}nzel and Katrin Tonigold and Jan Ku{\v c}era and Michael Roos and Hoster, {Harry E.} and Behm, {R. J{\"u}rgen} and Axel Gro{\ss}",
year = "2011",
month = aug
day = "22",
doi = "10.1002/cphc.201100240",
language = "English",
volume = "12",
pages = "2242--2245",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "WILEY-V C H VERLAG GMBH",
number = "12",

}

RIS

TY - JOUR

T1 - Adsorption of supramolecular building blocks on graphite

T2 - A force field and density functional theory study

AU - Künzel, Daniela

AU - Tonigold, Katrin

AU - Kučera, Jan

AU - Roos, Michael

AU - Hoster, Harry E.

AU - Behm, R. Jürgen

AU - Groß, Axel

PY - 2011/8/22

Y1 - 2011/8/22

N2 - 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.

AB - 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.

KW - adsorption

KW - density functional calculations

KW - graphene

KW - molecular modeling

KW - supramolecular chemistry

U2 - 10.1002/cphc.201100240

DO - 10.1002/cphc.201100240

M3 - Journal article

C2 - 21710679

AN - SCOPUS:80051586431

VL - 12

SP - 2242

EP - 2245

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 12

ER -