Performance of dispersion corrected DFT for the weak interaction between aromatic molecules and extended carbon-based systems

D. Mollenhauer, C. Brieger, E. Voloshina, B. Paulus – 2015

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.

Titel
Performance of dispersion corrected DFT for the weak interaction between aromatic molecules and extended carbon-based systems
Verfasser
D. Mollenhauer, C. Brieger, E. Voloshina, B. Paulus
Datum
2015
Kennung
10.1021/jp5113312
Zitierweise
J. Chem. Phys. C 2015, 119, 1898-1904
Art
Text
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