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C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

dc.contributor.authorAbad González, Enrique
dc.contributor.authorDappe, Yannick J.
dc.contributor.authorMartínez, José Ignacio
dc.contributor.authorFlores Sintas, Fernando 
dc.contributor.authorOrtega Mateo, José 
dc.contributor.otherUAM. Departamento de Física Teórica de la Materia Condensadaes_ES
dc.date.accessioned2014-10-14T12:23:39Z
dc.date.available2014-10-14T12:23:39Z
dc.date.issued2011-01-28
dc.identifier.citationJournal of Chemical Physics 134.4 (2011): 044701en_US
dc.identifier.issn0021-9606 (print)es_ES
dc.identifier.issn1089-7690 (online)es_ES
dc.identifier.urihttp://hdl.handle.net/10486/662126
dc.descriptionThe following article appeared in Journal of Chemical Physics 134.4 (2011): 044701 and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/4/10.1063/1.3521271.en_US
dc.description.abstractWe analyze the benzene/Au(111) interface taking into account chargingenergy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.en_US
dc.description.sponsorshipThis work is supported by Spanish MICIIN under Contracts No. MAT2007-60966 and No. FIS2010-16046, the CAM under Contract No. S2009/MAT-1467, and the European Project MINOTOR (Grant No. FP7-NMP-228424). E.A. gratefully acknowledges financial support by the Consejería de Educación of the CAM and the FSE. J.I.M. acknowledges funding from Spanish MICINN through Juan de la Cierva Program.en_US
dc.format.extent8 pág.es_ES
dc.format.mimetypeapplication/pdfen
dc.language.isoengen
dc.publisherAmerican Institute of Physicsen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rights© 2011 American Institute of Physics.en_US
dc.subject.otherGolden_US
dc.subject.otherBand gapen_US
dc.subject.otherMonolayersen_US
dc.subject.otherCharge transferen_US
dc.subject.otherDensity functional theoryen_US
dc.titleC6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interactionen_US
dc.typearticleen
dc.subject.ecienciaFísicaes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.3521271en_US
dc.identifier.doi10.1063/1.3521271es_ES
dc.identifier.publicationfirstpage044701es_ES
dc.identifier.publicationissue4es_ES
dc.identifier.publicationlastpageundefinedes_ES
dc.identifier.publicationvolume134es_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/228424es_ES
dc.relation.projectIDComunidad de Madrid. S2009/MAT-1467/NANOOBJETOSes_ES
dc.type.versioninfo:eu-repo/semantics/publishedVersiones_ES
dc.rights.accessRightsopenAccessen
dc.authorUAMDappe , Yannick (261175)
dc.authorUAMFlores Sintas, Fernando (259773)
dc.facultadUAMFacultad de Ciencias


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