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dc.contributor.authorAlcón, Isaac
dc.contributor.authorCalogero, Gaetano
dc.contributor.authorPapior, Nick
dc.contributor.authorAntidormi, Aleandro
dc.contributor.authorSong, Kenan
dc.contributor.authorCummings, Aron W
dc.contributor.authorBrandbyge, Mads
dc.contributor.authorRoche, Stephan
dc.date.accessioned2022-05-09T12:39:17Z
dc.date.available2022-05-09T12:39:17Z
dc.date.issued2022-04-27
dc.identifier.citationAlcón, I., Calogero, G., Papior, N., Antidormi, A., Song, K., Cummings, A. W., Brandbyge, M., & Roche, S. (2022). Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transport. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.2c02178
dc.identifier.issn0002-7863
dc.identifier.issn0002-7863
dc.identifier.issn0002-7863
dc.identifier.issn0002-7863
dc.identifier.pmid35476458
dc.identifier.doi10.1021/jacs.2c02178
dc.identifier.urihttp://hdl.handle.net/10754/676705
dc.description.abstractRecent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics. Here, using first principles calculations and quantum transport simulations, we provide new insights into some fundamental properties of BPN, which are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, which has important implications for the chemical reactivity of the 2D material under practical use conditions. The associated electronic band gap is highly sensitive to perturbations, as seen in finite temperature (300 K) molecular dynamics simulations, but the multiradical character remains stable. Furthermore, BPN is found to host in-plane anisotropic (spin-polarized) electrical transport, rooted in its intrinsic structural features, which suggests potential device functionality of interest for both nanoelectronics and spintronics.
dc.description.sponsorshipI.A. is grateful for a Juan de la Cierva postdoctoral grant (FJC2019-038971-I) from the Spanish Ministerio de Ciencia e Innovación. Financial support by Villum Fonden (00013340) is gratefully acknowledged. ICN2 is funded by the CERCA Programme from Generalitat de Catalunya and is supported by the Severo Ochoa program from Spanish MINECO (grant no. SEV-2017-0706). The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF103). S.R. acknowledges funding from the European Union Seventh Framework Programme under grant no. 881603 (Graphene Flagship).
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/jacs.2c02178
dc.rightsArchived with thanks to Journal of the American Chemical Society under a Creative Commons license, details at: https://creativecommons.org/licenses/by/4.0/
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleUnveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transport.
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of the American Chemical Society
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionCatalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, Barcelona 08193, Spain
dc.contributor.institutionInstitut für Chemie und Biochemie, Physikalische und Theoretische Chemie, Freie Universität Berlin, Arnimallee 22, Berlin 14195, Germany
dc.contributor.institutionCNR Institute for Microelectronics and Microsystems (CNR-IMM), Zona Industriale, Strada VIII, 5, Catania 95121, Italy
dc.contributor.institutionComputing Center, Technical University of Denmark, Kongens Lyngby DK-2800, Denmark
dc.contributor.institutionDepartment of Physics, Technical University of Denmark, Kongens Lyngby DK-2800, Denmark
dc.contributor.institutionCenter for Nanostructured Graphene (CNG), Kongens Lyngby DK-2800, Denmark
dc.contributor.institutionICREA-Institució Catalana de Recerca i Estudis Avançats, Barcelona 08070, Spain
kaust.personSong, Kenan
refterms.dateFOA2022-05-09T12:40:21Z


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Archived with thanks to Journal of the American Chemical Society under a Creative Commons license, details at: https://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's license is described as Archived with thanks to Journal of the American Chemical Society under a Creative Commons license, details at: https://creativecommons.org/licenses/by/4.0/