Theoretical analysis of poly(difluoroacetylene) PDFA
Author
Salzner, U.
Date
2003Source Title
Synthetic Metals
Print ISSN
0379-6779
Publisher
Elsevier
Volume
135-136
Pages
311 - 312
Language
English
Type
ArticleItem Usage Stats
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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 gapBand width
Conductivity
Density functional calculations
Donor-acceptor concept
Electric conductivity
Electric conductors
Energy gap
Fluorine
Ionization
Probability density function
Substitution reactions