Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

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dc.contributor.authorMoreira, Mario L.
dc.contributor.authorLongo, Valeria M. [UNESP]
dc.contributor.authorAvansi, Waldir [UNESP]
dc.contributor.authorFerrer, Mateus M.
dc.contributor.authorAndres, Juan
dc.contributor.authorMastelaro, Valmor R.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Federal de Pelotas (UFPEL)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T14:18:30Z
dc.date.available2014-05-20T14:18:30Z
dc.date.issued2012-11-22
dc.description.abstractAn extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction phenomena involved in STO nucleation and crystal growth processes. To this end, quantum chemical modeling based on the density functional theory and periodic super cell models were done. Several experimental techniques were employed to get a deep characterization of structural and optical features of STO nanospheres. A possible formation mechanism was proposed, based on dehydration of titanium and strontium clusters followed by mesoscale transformation and a self-assembly process along an oriented attachment mechanism resulting in spherical like shape. Raman and XANES analysis renders a noncentrosymmetric environment for the octahedral titanium, while infrared and first order Raman modes reveal OH groups which are unsystematically incorporated into uncoordinated superficial sites. These results seem to indicate that the key component is the presence of distorted TiO6 clusters to engender a luminescence property. Analysis of band structure, density of states, and charge map shows that there is a close relationship among local broken symmetry, polarization, and energy split of the 3d orbitals of titanium. The interplay among these electronic and structural features provides necessary conditions to evaluate its luminescent properties under two energy excitation.en
dc.description.affiliationUniv Fed Pelotas, Dept Fis, IFM, INCTMN, BR-9601970 Pelotas, RS, Brazil
dc.description.affiliationUnesp Univ Estadual Paulista, Inst Chem, Dept Phys Chem, INCTMN, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), Dept Quim, LIEC, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana, Spain
dc.description.affiliationUniv São Paulo, Inst Fis São Carlos, BR-13560970 São Carlos, SP, Brazil
dc.description.affiliationUnespUnesp Univ Estadual Paulista, Inst Chem, Dept Phys Chem, INCTMN, BR-14800900 Araraquara, SP, Brazil
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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.sponsorshipMinisterio de Educacion y Cultura of the Spanish Government
dc.description.sponsorshipPROMETEO program of the Generalitat Valenciana
dc.description.sponsorshipPrograma de Cooperacion Cientifica con Iberoamerica (Brasil), Ministerio de Educacion
dc.description.sponsorshipIdFAPESP: 98/14324-0
dc.description.sponsorshipIdFAPESP: 09/17752-0
dc.description.sponsorshipIdMinisterio de Educacion y Cultura of the Spanish Government: CTQ2009-14541-C02
dc.description.sponsorshipIdPROMETEO program of the Generalitat Valenciana: PROMETEO/2009/053
dc.description.sponsorshipIdPrograma de Cooperacion Cientifica con Iberoamerica (Brasil), Ministerio de Educacion: PHB2009-0065-PC
dc.format.extent24792-24808
dc.identifierhttp://dx.doi.org/10.1021/jp306638r
dc.identifier.citationJournal of Physical Chemistry C. Washington: Amer Chemical Soc, v. 116, n. 46, p. 24792-24808, 2012.
dc.identifier.doi10.1021/jp306638r
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11449/25575
dc.identifier.wosWOS:000311461100047
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.ispartofjcr4.484
dc.relation.ispartofsjr2,135
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleQuantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheresen
dc.typeArtigo
dcterms.licensehttp://pubs.acs.org/page/copyright/journals/faqs.html
dcterms.rightsHolderAmer Chemical Soc
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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Artigos - Físico Química - IQ