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dc.contributor.authorAlbuquerque, Anderson R. [UNESP]
dc.contributor.authorGarzim, Marcos L. [UNESP]
dc.contributor.authordos Santos, Ieda M. G.
dc.contributor.authorLongo, Valeria [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.date.accessioned2014-05-20T15:33:00Z
dc.date.available2014-05-20T15:33:00Z
dc.date.issued2012-11-29
dc.identifierhttp://dx.doi.org/10.1021/jp308318j
dc.identifier.citationJournal of Physical Chemistry A. Washington: Amer Chemical Soc, v. 116, n. 47, p. 11731-11735, 2012.
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11449/41756
dc.description.abstractPeriodic 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.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipINCTMN-Unesp
dc.format.extent11731-11735
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry A
dc.sourceWeb of Science
dc.titleDFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analysesen
dc.typeArtigo
dcterms.licensehttp://pubs.acs.org/page/copyright/index.html
dcterms.rightsHolderAmer Chemical Soc
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.description.affiliationSão Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniversidade Federal da Paraíba (UFPB), CCEN, Dept Quim, Lab Combustiveis & Mat, BR-58059900 Joao Pessoa, Paraiba, Brazil
dc.description.affiliationSão Paulo State Univ, INCTMN UNESP, LIEC, BR-14801907 Araraquara, SP, Brazil
dc.description.affiliationUnespSão Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespSão Paulo State Univ, INCTMN UNESP, LIEC, BR-14801907 Araraquara, SP, Brazil
dc.identifier.doi10.1021/jp308318j
dc.identifier.wosWOS:000311650200027
dc.rights.accessRightsAcesso restrito
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
dc.relation.ispartofjcr2.836
dc.relation.ispartofsjr1,170
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