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dc.contributor.authorHogan, Conor-
dc.contributor.authorPalummo, Maurizia-
dc.contributor.authorGierschner, Johannes-
dc.contributor.authorRubio, Angel-
dc.date.accessioned2014-04-07T11:36:11Z-
dc.date.available2014-04-07T11:36:11Z-
dc.date.issued2013-
dc.identifierdoi: 10.1063/1.4773582-
dc.identifierissn: 0021-9606-
dc.identifiere-issn: 1089-7690-
dc.identifier.citationJournal of Chemical Physics 138(2): 024312 (2013)-
dc.identifier.urihttp://hdl.handle.net/10261/95099-
dc.description.abstractExcited states of ethylene-linked free-base porphyrin oligomers and polymer are studied using many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation. Trends in the electronic levels with oligomer length are analysed and the correct long-range behaviour in the band gap is obtained. High polarizabilities and strong redshifts in the optical absorption peaks are predicted in agreement with observations on other strongly conjugated oligoporphyrins. We explain these trends by means of spatial and spectral analyses of the exciton character. Although Wannier-Mott and charge-transfer excitons are identified in the optical spectra, the strongest polarizabilities are actually associated with small, tightly bound excitons (Frenkel-like), in contrast to expectations. Furthermore, the common procedure of extrapolating polymer properties from oligomer calculations is examined from a MBPT perspective. © 2013 American Institute of Physics.-
dc.description.sponsorshipFinancial support is acknowledged from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-Proposal No. 267374), Spanish Ministerio de Economia y Competitividad (MINECO, CTQ2011-27317, FIS2011-65702-C02-01, and PIB2010US-00652), ACI-Promociona (ACI2009-1036), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-319-07), and European Commission projects CRONOS (280879-2 CRONOS CP-FP7), THEMA (FP7-NMP-2008-SMALL-2, 228539) and e-I3 project ETSF-eI3 (INFRA-2007-1.2.2: Grant No. 211956). J.G. is a Ramón y Cajal research fellow of the MINECO. We acknowledge the CINECA Awards SIMPLEX (ISCRA B), 2011 for the availability of high performance computing resources and support, and computational time granted by i2basque, BSC “Red Espanola de Supercomputacion” and SGIker ARINA (UPV/EHU).-
dc.publisherAmerican Institute of Physics-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/267374-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/280879-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/228539-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/211956-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.titleCorrelation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence-
dc.typeArtículo-
dc.identifier.doi10.1063/1.4773582-
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.4773582-
dc.date.updated2014-04-07T11:36:11Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderEuropean Research Council-
dc.contributor.funderEuropean Commission-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.contributor.funderEusko Jaurlaritza-
dc.contributor.funderUniversidad del País Vasco-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000781es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
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