Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems

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• 作者：Doreen Mollenhauer ; Claudia Brieger ; Elena Voloshina ; Beate Paulus
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：January 29, 2015
• 年：2015
• 卷：119
• 期：4
• 页码：1898-1904
• 全文大小：325K
• ISSN：1932-7455

文摘

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鈥揼raphene 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鈥揼raphene systems.