Theoretical analysis of poly(difluoroacetylene) PDFA

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dc.citation.epage312en_US
dc.citation.spage311en_US
dc.citation.volumeNumber135-136en_US
dc.contributor.authorSalzner, U.en_US
dc.date.accessioned2016-02-08T11:56:02Z
dc.date.available2016-02-08T11:56:02Z
dc.date.issued2003en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractDue to the π-donating ability of fluorine, fluorosubstitution has a remarkable effect on the band structure of polyacetylene (PA). Valence and conduction band edges decrease in energy, leading to narrower valence and wider conduction bands. Ionization potential and electron affinity of PDFA are predicted to be about 1.5 eV higher than those of PA. This indicates that PDFA is an excellent candidate for an n-type conductor. PDFA tends to adopt non-planar structures but the energy of planarization is only 5.44 kcal/mol. Alternating difluoroethylene and ethylene units yield planar polymers with decreased band gaps. Ionization potential and electron affinity of the mixed polymer are between those of the homopolymers. © 2003 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.doi10.1016/S0379-6779(02)00569-6en_US
dc.identifier.issn0379-6779
dc.identifier.urihttp://hdl.handle.net/11693/27540
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S0379-6779(02)00569-6en_US
dc.source.titleSynthetic Metalsen_US
dc.subjectBand gapen_US
dc.subjectBand widthen_US
dc.subjectConductivityen_US
dc.subjectDensity functional calculationsen_US
dc.subjectDonor-acceptor concepten_US
dc.subjectElectric conductivityen_US
dc.subjectElectric conductorsen_US
dc.subjectEnergy gapen_US
dc.subjectFluorineen_US
dc.subjectIonizationen_US
dc.subjectProbability density functionen_US
dc.subjectSubstitution reactionsen_US
dc.titleTheoretical analysis of poly(difluoroacetylene) PDFAen_US
dc.typeArticleen_US

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