Structural and electronic changes of pentacene induced by potassium doping

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Title: Structural and electronic changes of pentacene induced by potassium doping
Authors: Guijarro, Albert | Vergés Brotons, José Antonio
Research Group/s: Nuevos Materiales y Catalizadores (MATCAT)
Center, Department or Service: Universidad de Alicante. Departamento de Química Orgánica | Universidad de Alicante. Instituto Universitario de Síntesis Orgánica
Keywords: Pentacene | Potassium intercalation | Metallic phase
Knowledge Area: Química Orgánica
Issue Date: 24-Apr-2017
Publisher: American Physical Society
Citation: Phys. Rev. B 95, 134112. doi:10.1103/PhysRevB.95.134112
Abstract: Potassium 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.
Sponsor: Financial 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.
URI: http://hdl.handle.net/10045/66647
ISSN: 1098-0121 (Print) | 1550-235X (Online)
DOI: 10.1103/PhysRevB.95.134112
Language: eng
Type: info:eu-repo/semantics/article
Rights: ©2017 American Physical Society
Peer Review: si
Publisher version: http://dx.doi.org/10.1103/PhysRevB.95.134112
Appears in Collections:INV - MATCAT - Artículos de Revistas

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