Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems
| Autor: | Claudia Brieger, Doreen Mollenhauer, Elena Voloshina, Beate Paulus |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Graphene
chemistry.chemical_element Weak interaction Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention chemistry.chemical_compound General Energy chemistry Chemical physics Computational chemistry law Pyridine Periodic boundary conditions Molecule Physical and Theoretical Chemistry Dispersion (chemistry) Carbon Adsorption energy |
| Zdroj: | The Journal of Physical Chemistry C. 119:1898-1904 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp5113312 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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