Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

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dc.contributorFísica de la Materia Condensadaes
dc.contributorMateriales Avanzadoses
dc.contributorNuevos Materiales y Catalizadores (MATCAT)es
dc.contributorQuímica Cuánticaes
dc.contributor.authorChiappe, Guillermo-
dc.contributor.authorLouis, Enrique-
dc.contributor.authorGuijarro, Albert-
dc.contributor.authorSan-Fabián, Emilio-
dc.contributor.authorVergés Brotons, José Antonio-
dc.contributor.otherUniversidad de Alicante. Departamento de Física Aplicadaes
dc.contributor.otherUniversidad de Alicante. Departamento de Química Orgánicaes
dc.contributor.otherUniversidad de Alicante. Departamento de Química Físicaes
dc.identifier.citationPhys. Rev. B. 2013, 87: 125126 [10 pages]. doi:10.1103/PhysRevB.87.125126es
dc.identifier.issn1098-0121 (Print)-
dc.identifier.issn1550-235X (Online)-
dc.description.abstractThe first few low-lying spin states of alternant polycyclic aromatic hydrocarbon (PAH) molecules of several shapes showing defect states induced by contour hydrogenation have been studied both by ab initio methods and by a precise numerical solution of Pariser-Parr-Pople (PPP) interacting model. In accordance with Lieb's theorem, the ground state shows a spin multiplicity equal to one for balanced molecules, and it gets larger values for imbalanced molecules (that is, when the number of π electrons on both subsets is not equal). Furthermore, we find a systematic decrease of the singlet-triplet splitting as a function of the distance between defects, regardless of whether the ground state is singlet or triplet. For example, a splitting smaller than 0.001 eV is obtained for a medium size C46H28 PAH molecule (di-hydrogenated [11]phenacene) showing a singlet ground state. We conclude that π electrons unbound by lattice defects tend to remain localized and unpaired even when long-range Coulomb interaction is taken into account. Therefore they show a biradical character (polyradical character for more than two defects) and should be studied as two or more local doublets. The implications for electron transport are potentially important since these unpaired electrons can trap traveling electrons or simply flip their spin at a very small energy cost.es
dc.description.sponsorshipFinancial support by the Spanish MICINN (MAT2011-26534, CTQ2007-65218, CSD2007-6, FIS2009-08744, and CTQ2011-24165) and the Universidad de Alicante; support from the DGUI of the Comunidad de Madrid under the R&D Program of activities MODELICO-CM/S2009ESP-1691.es
dc.publisherAmerican Physical Societyes
dc.rights©2013 American Physical Societyes
dc.subjectPolycyclic aromatic hydrocarbon moleculeses
dc.subjectDefect stateses
dc.subjectContour hydrogenationes
dc.subjectSpin-spin correlationes
dc.subjectAb initioes
dc.subject.otherFísica Aplicadaes
dc.subject.otherFísica de la Materia Condensadaes
dc.subject.otherQuímica Orgánicaes
dc.subject.otherQuímica Físicaes
dc.titleExponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon moleculeses
Appears in Collections:INV - Física de la Materia Condensada - Artículos de Revistas
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