Prediction of a metallic phase for Cs3Pentacene compound

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Título: Prediction of a metallic phase for Cs3Pentacene compound
Autor/es: Guijarro, Albert | Vergés Brotons, José Antonio
Grupo/s de investigación o GITE: Nuevos Materiales y Catalizadores (MATCAT)
Centro, Departamento o Servicio: Universidad de Alicante. Departamento de Química Orgánica | Universidad de Alicante. Instituto Universitario de Síntesis Orgánica
Palabras clave: Metallic organic salt | Cs doped polycyclic aromatic hydrocarbon | Alternative structural phases | Cesium intercalated pentacene
Área/s de conocimiento: Química Orgánica
Fecha de publicación: 29-jun-2018
Editor: IOP Publishing
Cita bibliográfica: Materials Research Express. 2018, 5: 066554. doi:10.1088/2053-1591/aacc51
Resumen: New 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.
Patrocinador/es: Financial 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.
ISSN: 2053-1591
DOI: 10.1088/2053-1591/aacc51
Idioma: eng
Tipo: info:eu-repo/semantics/article
Derechos: © 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
Revisión científica: si
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Aparece en las colecciones:INV - MATCAT - Artículos de Revistas

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