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DFT-assisted solid-state NMR characterization of defects in Li2MnO3

hal.structure.identifierUniversidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] [UPV/EHU]
dc.contributor.authorSERRANO-SEVILLANO, Jon
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCARLIER, Dany
hal.structure.identifierUniversidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] [UPV/EHU]
dc.contributor.authorSARACIBAR, Amaia
dc.contributor.authorLOPEZ DEL AMO, Juan Miguel
dc.contributor.authorCASAS-CABANAS, Montse
dc.date.issued2019
dc.identifier.issn0020-1669
dc.description.abstractEnThe complete description of defective structures and their impact on materials behavior is a great challenge due to difficulties associated with their reliable characterization in the nanoscale. In this paper, density functional theory (DFT) calculations are used to elucidate the solid-state nuclear magnetic resonance (NMR) spectra of Li2MnO3 which, combined with X-ray diffraction (XRD), provide a full description of disorder in this compound. While XRD allows accurate quantification of planar defects, the use of solid-state NMR reveals limited vacancy concentrations that were undetected by XRD as NMR is highly sensitive to the atomic local environments. The combination of these methods is here proved highly effective in overcoming the challenges of describing in great detail limited concentrations of disorder in transition metal oxides, providing information about structural variables that are essential to their application.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enDFT-assisted solid-state NMR characterization of defects in Li2MnO3
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.inorgchem.9b00394
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalInorganic Chemistry
bordeaux.page8347-8356
bordeaux.volume58
bordeaux.issue13
bordeaux.peerReviewedoui
hal.identifierhal-02171093
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02171093v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Inorganic%20Chemistry&rft.date=2019&rft.volume=58&rft.issue=13&rft.spage=8347-8356&rft.epage=8347-8356&rft.eissn=0020-1669&rft.issn=0020-1669&rft.au=SERRANO-SEVILLANO,%20Jon&CARLIER,%20Dany&SARACIBAR,%20Amaia&LOPEZ%20DEL%20AMO,%20Juan%20Miguel&CASAS-CABANAS,%20Montse&rft.genre=article


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