New Parameterization Scheme of DFT-D for Graphitic Materials
authors Strutynski, K; Melle-Franco, M; Gomes, JANF
journal JOURNAL OF PHYSICAL CHEMISTRY A
keywords DENSITY-FUNCTIONAL-THEORY; POTENTIAL-ENERGY SURFACE; GAUSSIAN-BASIS SETS; BENZENE DIMER; NONCOVALENT INTERACTIONS; DISPERSION CORRECTION; MOLECULES; SIMULATIONS; ADSORPTION; COMPLEXES
abstract A new parametrization scheme of DFT-D is proposed with the aim of devising a methodology for the study of graphitic material. The main feature of the new system is the geometry optimization within the fitting scheme. The DFT-D parameters are obtained for the benzene dimer, a good model molecule for graphitic systems. Very accurate CCSD(T) results are used as reference data for the benzene dimer, and the new method is shown to reproduce accurately its binding energies with small basis sets. After geometry optimization our new scheme performs better than the other methods. This approach generates proper geometries and accurate binding energies, even with small basis sets. We can expect this method to give similarly good results for larger graphitic systems.
publisher AMER CHEMICAL SOC
issn 1089-5639
year published 2013
volume 117
issue 13
beginning page 2844
ending page 2853
digital object identifier (doi) 10.1021/jp312239n
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000317317300019
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journal impact factor 2.836
5 year journal impact factor 2.642
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