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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/114141
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dc.contributor.authorAlbuquerque, Anderson R.-
dc.contributor.authorSantos, Iêda M. G.-
dc.contributor.authorSambrano, Júlio R.-
dc.date.accessioned2015-02-02T12:39:15Z-
dc.date.accessioned2016-10-25T20:16:25Z-
dc.date.available2015-02-02T12:39:15Z-
dc.date.available2016-10-25T20:16:25Z-
dc.date.issued2014-
dc.identifierhttp://dx.doi.org/10.5935/0100-4042.20140187-
dc.identifier.citationQuímica Nova. Sociedade Brasileira de Química, v. 37, n. 8, p. 1318-1323, 2014.-
dc.identifier.issn0100-4042-
dc.identifier.urihttp://hdl.handle.net/11449/114141-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/114141-
dc.description.abstractStructural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The Grimme dispersion correction (DFT/B3LYP-D*) was included to better reproduce structural features. The electronic properties were discussed based on the band gap energy, and proved dependent on surface termination. Surface energies ranged from 0.80 to 2.07 J/m², with the stability orders: (101) > (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.en
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
dc.format.extent1318-1323-
dc.language.isopor-
dc.publisherSociedade Brasileira de Química-
dc.sourceSciELO-
dc.subjectTiO2en
dc.subjectsurfacesen
dc.subjectB3LYP-D*en
dc.subjectWulff constructionen
dc.titlePropriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionaispt
dc.title.alternativeStuctural and electronic properties of anatase TiO2 thin films: periodic B3LYP-D* calculations in 2D systemsen
dc.typeoutro-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)-
dc.contributor.institutionInstituto Federal de Educação, Ciência e Tecnologia do Sertão Pernambucano-
dc.description.affiliationUniversidade Estadual Paulista Departamento de Matemática-
dc.description.affiliationUniversidade Federal da Paraíba Departamento de Química-
dc.description.affiliationInstituto Federal de Educação, Ciência e Tecnologia do Sertão Pernambucano-
dc.description.affiliationUnespUniversidade Estadual Paulista Departamento de Matemática-
dc.identifier.doi10.5935/0100-4042.20140187-
dc.identifier.scieloS0100-40422014000800010-
dc.rights.accessRightsAcesso aberto-
dc.identifier.fileS0100-40422014000800010.pdf-
dc.relation.ispartofQuímica Nova-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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