Journalartikel

Jahr der Veröffentlichung: 2015

Seiten: 1898-1904

Zeitschrift: Journal of Physical Chemistry C

Bandnummer: 119

Heftnummer: 4

DOI Link: https://doi.org/10.1021/jp5113312

Verlag: American Chemical Society

Abstract: 

The performance of different DFT approaches in combination with
dispersion correction is studied for the interaction between aromatic
molecules and extended carbon-based materials on the example of the
pyridine–graphene system. The basic interaction is modeled using
graphene fragments of increasing size as well as periodic boundary
conditions. Different DFT-D2/D3 methods are tested for small and medium
fragment systems in comparison to wave-function-based CCSD(T) and
SCS-MP2 approaches. Furthermore, the adsorption energy between pyridine
and extended graphene sheets or periodic modeled graphene calculated by
DFT-D2/D3 or nonlocal correlation functionals (vdW-DF) is compared to
experimental values. The study of DFT-D performance along different
scales reveals the dispersion correction as too strong along increasing
graphene fragment sizes. Finally, this leads to different methodology
advice for small and extended pyridine–graphene systems.

Harvard-Zitierstil: Mollenhauer, D., Brieger, C., Voloshina, E. and Paulus, B. (2015) Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems, Journal of Physical Chemistry C, 119(4), pp. 1898-1904. https://doi.org/10.1021/jp5113312

APA-Zitierstil: Mollenhauer, D., Brieger, C., Voloshina, E., & Paulus, B. (2015). Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems. Journal of Physical Chemistry C. 119(4), 1898-1904. https://doi.org/10.1021/jp5113312