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      Theoretical analysis of poly(difluoroacetylene) PDFA

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      Author
      Salzner, U.
      Date
      2003
      Source Title
      Synthetic Metals
      Print ISSN
      0379-6779
      Publisher
      Elsevier
      Volume
      135-136
      Pages
      311 - 312
      Language
      English
      Type
      Article
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      Abstract
      Due 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.
      Keywords
      Band gap
      Band width
      Conductivity
      Density functional calculations
      Donor-acceptor concept
      Electric conductivity
      Electric conductors
      Energy gap
      Fluorine
      Ionization
      Probability density function
      Substitution reactions
      Permalink
      http://hdl.handle.net/11693/27540
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/S0379-6779(02)00569-6
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      • Department of Chemistry 594
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