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dc.creatorJiménez Calzado, Carmenes
dc.creatorRodríguez García, Bárbaraes
dc.creatorGalán Mascarós, José Ramónes
dc.creatorCruz Hernández, Norgees
dc.date.accessioned2022-06-01T16:03:08Z
dc.date.available2022-06-01T16:03:08Z
dc.date.issued2018
dc.identifier.citationJiménez Calzado, C., Rodríguez García, B., Galán Mascarós, J.R. y Cruz Hernández, N. (2018). Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]. Inorganic Chemistry, 57 (12), 7077-7089.
dc.identifier.issn0020-1669es
dc.identifier.issn1520-510Xes
dc.identifier.urihttps://hdl.handle.net/11441/133938
dc.description.abstractThe magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through extended experimental analyses and DDCI and periodic DFT plane waves calculations. Single crystal X-ray diffraction data have been collected at different temperatures, discovering a phase transition occurring in the 250-300 K range. The calculations indicate the presence of intradimer, interdimer, and organic-inorganic π-d interactions in the crystal, a magnetic pattern much more complex than the Bleaney-Bowers model initially assigned to this material. Although this simple model was good enough to reproduce the magnetic susceptibility data, our calculations demonstrate that the actual magnetic structure is significantly more intricate, with alternating antiferromagnetic 1D chains of the organic BEDT-TTF+ radical, connected through weak antiferromagnetic interactions with the CuCl42- ions. Combination of experiment and theory allowed us to unambiguously determine and quantify the leading magnetic interactions in the system. The density-of-states curves confirm the semiconductor nature of the system and the dominant organic contribution of the valence and conduction band edges. This general and combined approach appears to be fundamental in order to properly understand the magnetic structure of these complex materials, where experimental data can actually be fitted from a variety of models and parameters.es
dc.description.sponsorshipMinisterio de Economía y Competitividad CTQ2015- 69019-P, CTQ2015-71287-Res
dc.description.sponsorshipSevero Ochoa Excellence Accreditation SEV-2013- 0319es
dc.description.sponsorshipGeneralitat de Catalunya 2014-SGR-797es
dc.formatapplication/pdfes
dc.format.extent13 p.es
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.relation.ispartofInorganic Chemistry, 57 (12), 7077-7089.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleElectronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]es
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/acceptedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Física Aplicada Ies
dc.relation.projectIDCTQ2015- 69019-Pes
dc.relation.projectIDCTQ2015-71287-Res
dc.relation.projectIDSEV-2013- 0319es
dc.relation.projectID2014-SGR-797es
dc.relation.publisherversionhttps://doi.org/10.1021/acs.inorgchem.7b03240es
dc.identifier.doi10.1021/acs.inorgchem.7b03240es
dc.journaltitleInorganic Chemistryes
dc.publication.volumen57es
dc.publication.issue12es
dc.publication.initialPage7077es
dc.publication.endPage7089es
dc.contributor.funderMinisterio de Economía y Competitividad (MINECO). Españaes
dc.contributor.funderGeneralitat de Catalunyaes

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