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dc.contributor.authorYermakov, A. Y.en
dc.contributor.authorGubkin, A. F.en
dc.contributor.authorKorolev, A. V.en
dc.contributor.authorMolochnikov, L. S.en
dc.contributor.authorUimin, M. A.en
dc.contributor.authorRosenfeld, E. V.en
dc.contributor.authorKurkin, M. I.en
dc.contributor.authorMinin, A. S.en
dc.contributor.authorVolegov, A. S.en
dc.contributor.authorBoukhvalov, D. W.en
dc.contributor.authorKonev, S. F.en
dc.date.accessioned2019-09-20T15:19:32Z-
dc.date.available2019-09-20T15:19:32Z-
dc.date.issued2019-
dc.identifier.citationYermakov, A. Y. Formation of Fe-Fe Antiferromagnetic Dimers in Doped TiO 2 :Fe Nanoparticles / A. Y. Yermakov, A. F. Gubkin, A. V. Korolev [et al.] // Journal of Physical Chemistry C. – 2019. – Vol. 123. – Iss. 2. – P. 1494-1505.en
dc.identifier.issn1932-7447-
dc.identifier.urihttps://elar.usfeu.ru/handle/123456789/9023-
dc.description.abstractIn this work, we report the results of comprehensive experimental and theoretical study of magnetic properties of TiO 2 nanoparticles (20 nm) doped with Fe at various concentrations ranging from 0.1 to 4.6 at. %. Our electron paramagnetic resonance and magnetic measurements data evidence the mixed magnetic state, where paramagnetic Fe 3+ ions coexist with short-range antiferromagnetic correlations caused by negative exchange interaction between neighboring Fe 3+ ions. A quantum mechanical model of the Fe-based magnetic cluster represented as a set of dimers with strong a(100-300) K and weak (a1 K) exchange interactions has been proposed. Our model was found to provide a good description of magnetic properties of TiO 2 :Fe nanopowders. Density-functional theory (DFT) calculations revealed Fe 3+ oxidation state of the iron center in the vicinity of an oxygen vacancy in the crystal structure of anatase. DFT calculations confirmed that two types of Fe 3+ spin-pairs with weak and strong exchange interactions can be formed in the vicinity of an oxygen vacancy. Accumulation of magnetic moment carriers and formation of magnetic clusters in TiO 2 nanoparticles with anatase structure were found to be a general tendency for all studied TiO 2 :Fe nanopowders. © Copyright 2018 American Chemical Society.en
dc.description.sponsorshipThe research was supported by the Russian Science Foundation (project 16-12-10004). The authors are grateful for the contributions made by our colleagues G. S. Zakharova, A. S. Konev, K. I. Borodin, Z. A. Phatakhova, A. M. Murzakaev, and V. S. Gaviko. The X-ray investigation and magnetic measurements have been performed in the Collaborative Access Center of M. N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, Yekaterinburg, Russia.en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.relationinfo:eu-repo/grantAgreement/RSF//16-12-10004-
dc.rightsinfo:eu-repo/semantics/restrictedAccessen
dc.sourceJournal of Physical Chemistry Cen
dc.subjectANTIFERROMAGNETISMen
dc.subjectBINARY ALLOYSen
dc.subjectCRYSTAL STRUCTUREen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.subjectEXCHANGE INTERACTIONSen
dc.subjectMAGNETIC MOMENTSen
dc.subjectMAGNETIC PROPERTIESen
dc.subjectMAGNETIC RESONANCE MEASUREMENTen
dc.subjectNANOPARTICLESen
dc.subjectNANOSTRUCTURED MATERIALSen
dc.subjectOXYGENen
dc.subjectOXYGEN VACANCIESen
dc.subjectPARAMAGNETIC RESONANCEen
dc.subjectPARAMAGNETISMen
dc.subjectTITANIUM DIOXIDEen
dc.subjectANATASE STRUCTURESen
dc.subjectANTIFERROMAGNETIC CORRELATIONSen
dc.subjectANTIFERROMAGNETICSen
dc.subjectMAGNETIC CLUSTERen
dc.subjectMIXED MAGNETIC STATEen
dc.subjectQUANTUM MECHANICAL MODELen
dc.subjectTHEORETICAL STUDYen
dc.subjectTIO2 NANO-PARTICLESen
dc.subjectNANOMAGNETICSen
dc.titleFormation of Fe-Fe Antiferromagnetic Dimers in Doped TiO 2 :Fe Nanoparticlesen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
local.description.firstpage1494-
local.description.lastpage1505-
local.issue2-
local.volume123-
local.identifier.wosWOS:000456350600054-
local.identifier.doi10.1021/acs.jpcc.8b10553-
local.affiliationM. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federationen
local.affiliationInstitute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federationen
local.affiliationUral State Forest Engineering University, Yekaterinburg, 620100, Russian Federationen
local.affiliationCollege of Science, Institute of Materials Physics and Chemistry, Nanjing Forestry University, Nanjing, 210037, Chinaen
local.contributor.employeeYermakov, A.Y., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeGubkin, A.F., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeKorolev, A.V., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeMolochnikov, L.S., Ural State Forest Engineering University, Yekaterinburg, 620100, Russian Federation
local.contributor.employeeUimin, M.A., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeRosenfeld, E.V., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation
local.contributor.employeeKurkin, M.I., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation
local.contributor.employeeMinin, A.S., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeVolegov, A.S., M. N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeBoukhvalov, D.W., Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation, College of Science, Institute of Materials Physics and Chemistry, Nanjing Forestry University, Nanjing, 210037, China
local.contributor.employeeKonev, S.F., Institute of Natural Sciences, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.identifier.rsi38655690-
local.identifier.eid2-s2.0-85059816024-
local.identifier.ednLAATKZ-
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