Non-stoichiometric oxide and metal interfaces and reactions

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dc.contributor.authorBennett, R. A.
dc.contributor.authorMulley, J. S.
dc.contributor.authorBasham, M.
dc.contributor.authorNolan, Michael
dc.contributor.authorElliott, Simon D.
dc.contributor.authorMulheran, Paul A.
dc.contributor.funderRoyal Societyen
dc.contributor.funderWolfson Foundationen
dc.contributor.funderUniversity of Readingen
dc.contributor.funderEngineering and Physical Sciences Research Councilen
dc.contributor.funderEuropean Commissionen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderSixth Framework Programmeen
dc.date.accessioned2017-12-19T11:37:21Z
dc.date.available2017-12-19T11:37:21Z
dc.date.issued2009-01-17
dc.date.updated2017-12-19T09:42:49Z
dc.description.abstractWe have employed a combination of experimental surface science techniques and density functional calculations to study the reduction of TiO(2)(110) surfaces through the doping with submonolayer transition metals. We concentrate on the role of Ti adatoms in self doping of rutile and contrast the behaviour to that of Cr. DFT+U calculations enable identification of probable adsorption structures and their spectroscopic characteristics. Adsorption of both metals leads to a broken symmetry and an asymmetric charge transfer localised around the defect site of a mixed localised/delocalised character. Charge transfer creates defect states with Ti 3d character in the band gap at similar to 1-eV binding energy. Cr adsorption, however, leads to a very large shift in the valence-band edge to higher binding energy and the creation of Cr 3d states at 2.8-eV binding energy. Low-temperature oxidation lifts the Ti-derived band-gap states and modifies the intensity of the Cr features, indicative of a change of oxidation state from Cr(3+) to Cr(4+). Higher temperature processing leads to a loss of Cr from the surface region, indicative of its substitution into the bulk.en
dc.description.sponsorshipRoyal Society/Wolfson Foundation (Refurbishment grant); University of Reading (Research Endowment Trust Fund, studentship); Engineering and Physical Sciences Research Council (Project GR/T18738/01); European Commission (NATCO: Novel Advanced Transparent Conductive Oxides Project ID: 511925 Funded under: FP6-IST)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationBennett, R. A., Mulley, J. S., Basham, M., Nolan, M., Elliott, S. D. and Mulheran, P. A. (2009) 'Non-stoichiometric oxide and metal interfaces and reactions', Applied Physics A, 96(3), pp. 543-548. doi:10.1007/s00339-008-5066-1en
dc.identifier.doi10.1007/s00339-008-5066-1
dc.identifier.endpage548en
dc.identifier.issn0947-8396
dc.identifier.journaltitleApplied Physics A: Materials Science & Processingen
dc.identifier.startpage543en
dc.identifier.urihttps://hdl.handle.net/10468/5192
dc.identifier.volume96en
dc.language.isoenen
dc.publisherSpringer Verlagen
dc.rights© Springer-Verlag 2009. The final publication is available at Springer via http://dx.doi.org/10.1007/s00339-008-5066-1en
dc.subjectScanning tunneling microscopyen
dc.subjectAugmented-wave methoden
dc.subjectSurface structureen
dc.subjectTitanium dioxideen
dc.subjectThin filmsen
dc.subjectSTMen
dc.subjectTiO2(110)en
dc.subjectCrO2en
dc.subjectChromium Dioxideen
dc.subjectTransitionen
dc.subjectGrowthen
dc.subjectAdsorptionen
dc.subjectDensity functional theoryen
dc.titleNon-stoichiometric oxide and metal interfaces and reactionsen
dc.typeArticle (peer-reviewed)en
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