Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
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 -