Non-stoichiometric oxide and metal interfaces and reactions

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dc.contributor.author Bennett, R. A.
dc.contributor.author Mulley, J. S.
dc.contributor.author Basham, M.
dc.contributor.author Nolan, Michael
dc.contributor.author Elliott, Simon D.
dc.contributor.author Mulheran, Paul A.
dc.date.accessioned 2017-12-19T11:37:21Z
dc.date.available 2017-12-19T11:37:21Z
dc.date.issued 2009-01-17
dc.identifier.citation Bennett, 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/s00339-008-5066-1 en
dc.identifier.volume 96 en
dc.identifier.startpage 543 en
dc.identifier.endpage 548 en
dc.identifier.issn 0947-8396
dc.identifier.uri http://hdl.handle.net/10468/5192
dc.identifier.doi 10.1007/s00339-008-5066-1
dc.description.abstract We 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.sponsorship Royal 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Springer Verlag en
dc.rights © Springer-Verlag 2009. The final publication is available at Springer via http://dx.doi.org/10.1007/s00339-008-5066-1 en
dc.subject Scanning tunneling microscopy en
dc.subject Augmented-wave method en
dc.subject Surface structure en
dc.subject Titanium dioxide en
dc.subject Thin films en
dc.subject STM en
dc.subject TiO2(110) en
dc.subject CrO2 en
dc.subject Chromium Dioxide en
dc.subject Transition en
dc.subject Growth en
dc.subject Adsorption en
dc.subject Density functional theory en
dc.title Non-stoichiometric oxide and metal interfaces and reactions en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-12-19T09:42:49Z
dc.description.version Accepted Version en
dc.internal.rssid 243944286
dc.internal.wokid 000267777800002
dc.contributor.funder Royal Society en
dc.contributor.funder Wolfson Foundation en
dc.contributor.funder University of Reading en
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.contributor.funder European Commission en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Sixth Framework Programme en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Applied Physics A: Materials Science & Processing en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en


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