Theoretical analysis of poly(difluoroacetylene) PDFA

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Theoretical analysis of poly(difluoroacetylene) PDFA.pdf (482.43 KB)

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2003

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Salzner, U.

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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.

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Synthetic Metals

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Elsevier

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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

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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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Scholarly Publications - Chemistry

Language

English

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Article