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Single-molecule conductance of neutral closed-shell and open- shell diradical indenofluorenes

dc.contributor.authorCasares, Raquel
dc.contributor.authorRodríguez González, Sandra
dc.contributor.authorMartínez Pinel, Álvaro
dc.contributor.authorMárquez, Irene R.
dc.contributor.authorGonzález, M. Teresa
dc.contributor.authorDíaz Blanco, Cristina
dc.contributor.authorMartín, Fernando
dc.contributor.authorCuerva, Juan M.
dc.contributor.authorLeary, Edmund
dc.contributor.authorMillán, Alba
dc.date.accessioned2024-12-18T12:16:47Z
dc.date.available2024-12-18T12:16:47Z
dc.date.issued2024-10-18
dc.description.abstractOrganic diradicals are highly promising candidates as future components in molecular electronic and spintronic devices because of their low spin−orbit coupling. To advance toward final circuit realizations, a thorough knowledge of the behavior of diradicals within a single-molecule junction framework is imperative. In this work, we have measured for the first time the single-molecule conductance of a neutral open-shell diradical compound, a [2,1-b] isomer of indenofluorene (IF). Our results reveal that the conductance of the [2,1-b] isomer is about 1 order of magnitude higher than that of the corresponding closed-shell regioisomer [1,2-b] IF. This is significant, as it fundamentally demonstrates the possibility of forming stable single-molecule junctions using neutral diradical compounds which are also highly conducting. This opens up a new approach to the development of externally addressable spintronic devices operable at room temperature
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMICIU/AEI, Spain
dc.description.sponsorshipMinisterio de Universidades, Spain
dc.description.sponsorshipConsejería de Universidad, Investigación e Innovación, Andalucia
dc.description.sponsorshipComunidad de Madrid Atracción de Talento
dc.description.sponsorshipEU NextGenerationEU/PRTR
dc.description.sponsorshipthe’Severo Ochoa’ Programme for Center of Excellence in R&D
dc.description.statuspub
dc.identifier.citationRaquel Casares, Sandra Rodríguez-González, Álvaro Martínez-Pinel, Irene R. Márquez, M. Teresa González, Cristina Díaz, Fernando Martín, Juan M. Cuerva, Edmund Leary, and Alba Millán, J. Am. Chem. Soc., 146, 29977−29986 (2024)
dc.identifier.doihttps://doi.org/10.1021/jacs.4c13551
dc.identifier.officialurlhttps://pubs.acs.org/doi/10.1021/jacs.4c13551?ref=PDF
dc.identifier.relatedurlhttps://pubs.acs.org/doi/10.1021/jacs.4c13551
dc.identifier.urihttps://hdl.handle.net/20.500.14352/112926
dc.issue.number43
dc.journal.titleJournal of the American Chemical Society
dc.language.isoeng
dc.page.final29986
dc.page.initial29977
dc.publisherAmerican Chemical Society
dc.relation.projectIDPID2021- 127964NB-C22
dc.relation.projectIDPID2021-127964NB-C21
dc.relation.projectIDPID2022- 138288NB-C31
dc.relation.projectIDPID2022-138288NB-C32
dc.relation.projectIDPID2022- 138288NB-C33
dc.relation.projectIDPID2020-113059GB-C21
dc.relation.projectIDCEX2020-001039-S
dc.relation.projectIDPTA2020-018871-I
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordSingle-Molecule conductance Open
dc.subject.keywordOpen- Shell Diradical
dc.subject.keywordIndenofluorenes
dc.subject.keywordScanning tunneling break junction
dc.subject.keywordDensity functional theory
dc.subject.keywordNonequilibrium Green’s function
dc.subject.ucmQuímica física (Química)
dc.subject.unesco2307 Química Física
dc.titleSingle-molecule conductance of neutral closed-shell and open- shell diradical indenofluorenes
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number146
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26

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