Prediction of a metallic phase for Cs3Pentacene compound

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dc.contributorNuevos Materiales y Catalizadores (MATCAT)es_ES
dc.contributor.authorGuijarro, Albert-
dc.contributor.authorVergés Brotons, José Antonio-
dc.contributor.otherUniversidad de Alicante. Departamento de Química Orgánicaes_ES
dc.contributor.otherUniversidad de Alicante. Instituto Universitario de Síntesis Orgánicaes_ES
dc.identifier.citationMaterials Research Express. 2018, 5: 066554. doi:10.1088/2053-1591/aacc51es_ES
dc.description.abstractNew possible structures for the compounds formed by intercalation of an alkali metal into a molecular crystal formed by polycyclic aromatic hydrocarbon (PAH) molecules have been theoretically searched for. Among them, a crystalline framework in which PAH molecules show a slipped parallel geometry provides an interesting alternative to the usual herringbone arrangement shown by pristine crystal structures of PAHs. While these different crystalline structures are energetically unfavorable for potassium alloying, they are energetically preferred at the highest cesium load (3:1 stoichiometry). The most remarkable feature of the proposed structure is the avoidance of the magnetic instability that leads to insulating phases of herringbone crystals when a 3:1 proportion of metal-Picene is reached. After the evaluation of the corresponding energies of formation, a robust metallic scenario is found for Cs3Pentacene, making it possible the observation of superconductivity.es_ES
dc.description.sponsorshipFinancial support by the Spanish Ministry of Economy and Competitiveness (FIS2015-64222-C2-1-P and MAT2016-78625-C2-2-P), the Generalitat Valenciana (GrantPROMETEO/2017/139) and the University of Alicante is gratefully acknowledged.es_ES
dc.publisherIOP Publishinges_ES
dc.rights© 2018 IOP Publishing Ltd. Accepted Manuscript is available for reuse under a CC BY-NC-ND 3.0 licence after the 12 month embargo period. After the embargo period, everyone is permitted to use copy and redistribute this article for non-commercial purposes only, provided that they adhere to all the terms of the licence
dc.subjectMetallic organic saltes_ES
dc.subjectCs doped polycyclic aromatic hydrocarbones_ES
dc.subjectAlternative structural phaseses_ES
dc.subjectCesium intercalated pentacenees_ES
dc.subject.otherQuímica Orgánicaes_ES
dc.titlePrediction of a metallic phase for Cs3Pentacene compoundes_ES
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