Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/31419
Título: | New parameterization scheme of DFT-D for graphitic materials |
Autor(es): | Strutyński, Karol Melle-Franco, M. Gomes, José A. N. F. |
Palavras-chave: | DFT-D Graphite Graphene Ab-initio |
Data: | 4-Jan-2013 |
Editora: | American Chemical Society |
Revista: | Journal of physical chemistry A |
Resumo(s): | 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. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/31419 |
DOI: | 10.1021/jp312239n |
ISSN: | 1089-5639 1520-5215 |
Arbitragem científica: | yes |
Acesso: | Acesso restrito UMinho |
Aparece nas coleções: | CCTC - Artigos em revistas internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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jp312239n .pdf Acesso restrito! | 2,43 MB | Adobe PDF | Ver/Abrir |