A theoretical analysis on electronic structure of the (110) surface of TiO2-SnO2 mixed oxide

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dc.contributor.authorSambrano, JR
dc.contributor.authorVasconcellos, L. A.
dc.contributor.authorMartins, JBL
dc.contributor.authorSantos, MRC
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorBeltran, A.
dc.contributor.institutionUniversidade de Brasília (UnB)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Jaume 1
dc.date.accessioned2014-05-20T15:20:43Z
dc.date.available2014-05-20T15:20:43Z
dc.date.issued2003-07-04
dc.description.abstractMixed oxide compounds, such as TiO2-SnO2 system are widely used as gas sensors and should also provide varistor properties modifying the TiO2 surface. Therefore, a theoretical investigation has been carried out characterizing the effect of SnO2 on TiO2 addition on the electronic structure by means of ab initio SCF-LCAO calculations using all electrons. In order to take into account the finite size of the cluster, we have used the point charge model for the (TiO2)(15) cluster to study the effect on electronic structure of doping the TiO2 (110) Surface. The contracted basis set for titanium (4322/42/3), oxygen (33/3) and tin (43333/4333/43) atoms were used. The charge distributions, dipole moments, and density of states of doping TiO2 and vacancy formation are reported and analysed. (C) 2003 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Brasilia, Inst Quim, BR-70919970 Brasilia, DF, Brazil
dc.description.affiliationUniv Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain
dc.description.affiliationUnespUniv Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil
dc.format.extent307-314
dc.identifierhttp://dx.doi.org/10.1016/S0166-1280(03)00200-8
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 629, p. 307-314, 2003.
dc.identifier.doi10.1016/S0166-1280(03)00200-8
dc.identifier.issn0166-1280
dc.identifier.urihttp://hdl.handle.net/11449/31961
dc.identifier.wosWOS:000184895300032
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectmixed oxidept
dc.subjecttitanium oxidept
dc.subjectsurface defectspt
dc.subjectclusterspt
dc.subjectab initiopt
dc.titleA theoretical analysis on electronic structure of the (110) surface of TiO2-SnO2 mixed oxideen
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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