New Parameterization Scheme of DFT-D for Graphitic Materials

resumo

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.

palavras-chave

DENSITY-FUNCTIONAL-THEORY; POTENTIAL-ENERGY SURFACE; GAUSSIAN-BASIS SETS; BENZENE DIMER; NONCOVALENT INTERACTIONS; DISPERSION CORRECTION; MOLECULES; SIMULATIONS; ADSORPTION; COMPLEXES

categoria

Chemistry; Physics

autores

Strutynski, K; Melle-Franco, M; Gomes, JANF

nossos autores

agradecimentos

This work was supported by the Fundacao para a Ciencia e Tecnologia grant no. SFRH/BD/61894/2009.

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