Journal article

Authors list: Mollenhauer, D; Brieger, C; Voloshina, E; Paulus, B

Publication year: 2015

Pages: 1898-1904

Journal: Journal of Physical Chemistry C

Volume number: 119

Issue number: 4

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

Publisher: 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 Citation style: 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 Citation style: 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