A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al-2(WO4)(3) powders

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dc.contributor.authorBatista, F. M. C.
dc.contributor.authorLa Porta, F. A. [UNESP]
dc.contributor.authorGracia, L. [UNESP]
dc.contributor.authorCerdeiras, E.
dc.contributor.authorMestres, L.
dc.contributor.authorLi, M. Siu
dc.contributor.authorBatista, N. C.
dc.contributor.authorAndres, J.
dc.contributor.authorLongo, E. [UNESP]
dc.contributor.authorCavalcante, L. S.
dc.contributor.institutionUniv Barcelona
dc.contributor.institutionUJI
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual do Piauí (UESPI)
dc.date.accessioned2015-10-22T06:14:29Z
dc.date.available2015-10-22T06:14:29Z
dc.date.issued2015-02-05
dc.description.abstractIn this paper, aluminum tungstate Al-2(WO4)(3) powders were synthesized using the co-precipitation method at room temperature and then submitted to heat treatment processes at different temperatures (100, 200, 400, 800, and 1000 degrees C) for 2 h. The structure and morphology of the powders were characterized by means of X-ray diffraction (XRD), Rietveld refinement data, and field emission scanning electron microscopy (FE-SEM) images. Their optical properties were examined with ultraviolet-visible (UV-vis) diffuse reflectance spectroscopy and photoluminescence (PL) measurements. XRD patterns and Rietveld refinement data showed that Al2(W04)3Al(2)(WO4)(3) powders heat treated at 1000 C for 2 h have a orthorhombic structure with a space group (Pnca) without the presence of deleterious phases. FE-SEM images revealed that these powders are formed by the aggregation of several nanoparticles leading to the growth of microparticles with irregular morphologies and an agglomerated nature. UV-vis spectra indicated that optical band gap energy increased from 3.16 to 3.48 eV) as the processing temperature rose, which was in turn associated with a reduction in intermediary energy levels. First-principle calculations were performed in order to understand the behavior of the PL properties using density functional theory at the B3LYP calculation level on periodic model systems and indicate the presence of stable electronic excited states (singlet). The analyses of the band structures and density of states at both ground and first excited electronic states provide insight into the main features, based on structural and electronic order–disorder effects in octahedral [AlO6] clusters and tetrahedral [WO4] clusters, as constituent building units of this material.en
dc.description.affiliationUniv Barcelona, Fac Quim, Dept Quim Inorgan, E-08028 Barcelona, Spain
dc.description.affiliationUJI, Dept Quim Fis & Analit, Castellon de La Plana 12071, Spain
dc.description.affiliationUniversidade Estadual Paulista (UNESP), BR-14801907 Araraquara, SP, Brasil
dc.description.affiliationUniversidade de São Paulo (USP), IFSC, BR-13560970 São Carlos, SP, Brasil
dc.description.affiliationUniversidade Estadual do Piauí (UESPI), CCN DQ GERATEC, BR-64002150 Teresina, PI, Brasil
dc.description.affiliationUnespUniversidade Estadual Paulista (UNESP), BR-14801907 Araraquara, SP, Brasil
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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.sponsorshipSpanish Government project
dc.description.sponsorshipCatalan Government PIGC project
dc.description.sponsorshipGeneralitat Valenciana Programa de Cooperacion Cientifica con Iberoamerica (Brazil)
dc.description.sponsorshipMinisterio de Ciencia e Innovacion
dc.description.sponsorshipMinisterio de Educacion
dc.description.sponsorshipIdCNPq: 304531/2013-8
dc.description.sponsorshipIdFAPESP: 2009/50303-4
dc.description.sponsorshipIdFAPESP: 2012/18597-0
dc.description.sponsorshipIdSpanish Government project: MAT2010-21088-C03
dc.description.sponsorshipIdCatalan Government PIGC project: 2009-SGR-0674
dc.description.sponsorshipIdGeneralitat Valenciana Programa de Cooperacion Cientifica con Iberoamerica (Brazil): Prometeo/2009/053
dc.description.sponsorshipIdMinisterio de Ciencia e Innovacion: CTQ-2012-36253-C03-01
dc.description.sponsorshipIdMinisterio de Educacion: PHB2009-0065-PC
dc.format.extent381-388
dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0022286014010187
dc.identifier.citationJournal Of Molecular Structure. Amsterdam: Elsevier Science Bv, v. 1081, p. 381-388, 2015.
dc.identifier.doi10.1016/j.molstruc.2014.10.016
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/11449/129605
dc.identifier.wosWOS:000347495400050
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal Of Molecular Structure
dc.relation.ispartofjcr2.011
dc.relation.ispartofsjr0,409
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectAl-2(WO4)(3)en
dc.subjectElectronic structureen
dc.subjectClustersen
dc.subjectDFT calculationsen
dc.subjectPhotoluminescenceen
dc.titleA joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al-2(WO4)(3) powdersen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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