Guijarro, Albert, Vergés Brotons, José Antonio Structural and electronic changes of pentacene induced by potassium doping Phys. Rev. B 95, 134112. doi:10.1103/PhysRevB.95.134112 URI: http://hdl.handle.net/10045/66647 DOI: 10.1103/PhysRevB.95.134112 ISSN: 1098-0121 (Print) 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. Keywords:Pentacene, Potassium intercalation, Metallic phase American Physical Society info:eu-repo/semantics/article