Publicação: DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
dc.contributor.author | Albuquerque, Anderson R. [UNESP] | |
dc.contributor.author | Garzim, Marcos L. [UNESP] | |
dc.contributor.author | dos Santos, Ieda M. G. | |
dc.contributor.author | Longo, Valeria [UNESP] | |
dc.contributor.author | Longo, Elson [UNESP] | |
dc.contributor.author | Sambrano, Julio R. [UNESP] | |
dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
dc.contributor.institution | Universidade Federal da Paraíba (UFPB) | |
dc.date.accessioned | 2014-05-20T15:33:00Z | |
dc.date.available | 2014-05-20T15:33:00Z | |
dc.date.issued | 2012-11-29 | |
dc.description.abstract | 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. | en |
dc.description.affiliation | São Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP, Brazil | |
dc.description.affiliation | Universidade Federal da Paraíba (UFPB), CCEN, Dept Quim, Lab Combustiveis & Mat, BR-58059900 Joao Pessoa, Paraiba, Brazil | |
dc.description.affiliation | São Paulo State Univ, INCTMN UNESP, LIEC, BR-14801907 Araraquara, SP, Brazil | |
dc.description.affiliationUnesp | São Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP, Brazil | |
dc.description.affiliationUnesp | São Paulo State Univ, INCTMN UNESP, LIEC, BR-14801907 Araraquara, SP, Brazil | |
dc.description.sponsorship | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description.sponsorship | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
dc.description.sponsorship | INCTMN-Unesp | |
dc.format.extent | 11731-11735 | |
dc.identifier | http://dx.doi.org/10.1021/jp308318j | |
dc.identifier.citation | Journal of Physical Chemistry A. Washington: Amer Chemical Soc, v. 116, n. 47, p. 11731-11735, 2012. | |
dc.identifier.doi | 10.1021/jp308318j | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | http://hdl.handle.net/11449/41756 | |
dc.identifier.wos | WOS:000311650200027 | |
dc.language.iso | eng | |
dc.publisher | Amer Chemical Soc | |
dc.relation.ispartof | Journal of Physical Chemistry A | |
dc.relation.ispartofjcr | 2.836 | |
dc.relation.ispartofsjr | 1,170 | |
dc.rights.accessRights | Acesso restrito | |
dc.source | Web of Science | |
dc.title | DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses | en |
dc.type | Artigo | |
dcterms.license | http://pubs.acs.org/page/copyright/index.html | |
dcterms.rightsHolder | Amer Chemical Soc | |
dspace.entity.type | Publication | |
unesp.campus | Universidade Estadual Paulista (UNESP), Instituto de Química, Araraquara | pt |
unesp.department | Bioquímica e Tecnologia - IQ | pt |
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