Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

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dc.contributor.authorSensato, F. R.
dc.contributor.authorCustodio, R.
dc.contributor.authorCalatayud, M.
dc.contributor.authorBeltran, A.
dc.contributor.authorAndres, J.
dc.contributor.authorSambrano, JR
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-05-20T13:26:31Z
dc.date.available2014-05-20T13:26:31Z
dc.date.issued2002-06-10
dc.description.abstractThe structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.en
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castello 12080, Spain
dc.description.affiliationUniv Estadual Paulista, Dept Matemat, BR-17030360 Bauru, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Matemat, BR-17030360 Bauru, SP, Brazil
dc.format.extent408-420
dc.identifierhttp://dx.doi.org/10.1016/S0039-6028(02)01542-X
dc.identifier.citationSurface Science. Amsterdam: Elsevier B.V., v. 511, n. 1-3, p. 408-420, 2002.
dc.identifier.doi10.1016/S0039-6028(02)01542-X
dc.identifier.issn0039-6028
dc.identifier.lattes6284168579617066
dc.identifier.urihttp://hdl.handle.net/11449/8563
dc.identifier.wosWOS:000176584000048
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofSurface Science
dc.relation.ispartofjcr1.997
dc.relation.ispartofsjr0,810
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectab initio quantum chemical method and calculationspt
dc.subjectdensity functional calculationspt
dc.subjectmodels of surface chemical reactionspt
dc.subjectchemisorptionpt
dc.subjectsurface electronic phenomena (work function, surface potential, surface states. etc.)pt
dc.subjectoxygenpt
dc.subjecttin oxidespt
dc.subjectsemiconducting surfacespt
dc.titlePeriodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2en
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.lattes6284168579617066
unesp.author.orcid0000-0003-0555-8938[3]
unesp.author.orcid0000-0001-8062-7791[7]
unesp.author.orcid0000-0002-1824-2521[2]
unesp.author.orcid0000-0003-0232-3957[5]
unesp.author.orcid0000-0001-9665-5527[4]
unesp.author.orcid0000-0002-5217-7145[6]
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentMatemática - FCpt

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