DFT-assisted solid-state NMR characterization of defects in Li2MnO3
| hal.structure.identifier | Universidad del País Vasco [Espainia] / Euskal Herriko Unibertsitatea [España] = University of the Basque Country [Spain] = Université du pays basque [Espagne] [UPV / EHU] | |
| dc.contributor.author | SERRANO-SEVILLANO, Jon | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CARLIER, Dany | |
| hal.structure.identifier | Universidad del País Vasco [Espainia] / Euskal Herriko Unibertsitatea [España] = University of the Basque Country [Spain] = Université du pays basque [Espagne] [UPV / EHU] | |
| dc.contributor.author | SARACIBAR, Amaia | |
| dc.contributor.author | LOPEZ DEL AMO, Juan Miguel | |
| dc.contributor.author | CASAS-CABANAS, Montse | |
| dc.date.issued | 2019 | |
| dc.identifier.issn | 0020-1669 | |
| dc.description.abstractEn | The 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.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.title.en | DFT-assisted solid-state NMR characterization of defects in Li2MnO3 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/acs.inorgchem.9b00394 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.subject.hal | Chimie/Chimie inorganique | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Inorganic Chemistry | |
| bordeaux.page | 8347-8356 | |
| bordeaux.volume | 58 | |
| bordeaux.issue | 13 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-02171093 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-02171093v1 | |
| bordeaux.COinS | ctx_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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