DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
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Data(s) |
20/05/2014
20/05/2014
29/11/2012
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Resumo |
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were optimized to 1.4214 angstrom for titanium and 1.3420 angstrom for oxygen centers in order to achieve a better structural description. The results from this approach (here named DFT/B3LYP-D*) showed a better description for lattice constants, vibrational IR and Raman, energy band gaps, and bulk modulus than default DFT/B3LYP and DFT/B3LYP-D. The dispersion correction showed more reliable results and was necessary to achieve a good agreement with reported single crystal results, without new formalism or additional computational cost. |
Formato |
11731-11735 |
Identificador |
http://dx.doi.org/10.1021/jp308318j Journal of Physical Chemistry A. Washington: Amer Chemical Soc, v. 116, n. 47, p. 11731-11735, 2012. 1089-5639 http://hdl.handle.net/11449/41756 10.1021/jp308318j WOS:000311650200027 |
Idioma(s) |
eng |
Publicador |
Amer Chemical Soc |
Relação |
Journal of Physical Chemistry A |
Direitos |
closedAccess |
Tipo |
info:eu-repo/semantics/article |