Structural and electronic changes of pentacene induced by potassium doping

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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.citationPhys. Rev. B 95, 134112. doi:10.1103/PhysRevB.95.134112es_ES
dc.identifier.issn1098-0121 (Print)-
dc.identifier.issn1550-235X (Online)-
dc.description.abstractPotassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible structures for stoichiometric KPentacene (1:1), K2Pentacene (2:1), and K3Pentacene (3:1) compounds are theoretically investigated. Detailed densities of states for all of them are presented. As a more prominent result, a new monoclinic structure has been stabilized for the potassium richer material that could correspond to the recently synthesized superconducting phase of K3Pentacene. Although energetically unfavorable, it is the only metallic candidate found to date.es_ES
dc.description.sponsorshipFinancial support by the Spanish Ministry of Economy and Competitiveness (Grants No. FIS2015-64222-C2-1-P and No. MAT2016-78625-C2-2-P) and the University of Alicante is gratefully acknowledged.es_ES
dc.publisherAmerican Physical Societyes_ES
dc.rights©2017 American Physical Societyes_ES
dc.subjectPotassium intercalationes_ES
dc.subjectMetallic phasees_ES
dc.subject.otherQuímica Orgánicaes_ES
dc.titleStructural and electronic changes of pentacene induced by potassium dopinges_ES
Appears in Collections:INV - MATCAT - Artículos de Revistas

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