DOI: 10.1063/1.444576. Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives

Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives

10.1063/1.444576

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present the parametrization of nitrogen for use in the valence effective Hamiltonian (VEH) technique. We describe five different parametrization schemes and discuss the quality of the results each of them affords. The VEH method is then applied to the study of the electronic structure of nitrogen containing polymers of interest with regard to the conducting polymers area. These polymers include polypyrrole, poly-β-dimethylpyrrole, poly-N-methylpyrrole, pyrolized polyacrylonitrile, paracyanogen (polypyrazinopyrazine), and polymethineimine [CH=N]x. Parameters related to the conductivity properties upon doping such as ionization potentials, bandgaps, and bandwidths, are discussed in detail.

Bibliography

BrÃ©das, J. L., ThÃ©mans, B., & AndrÃ©, J. M. (1983). Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives. The Journal of Chemical Physics, 78(10), 6137â6148.

Authors 3

J. L. Brédas (first)
B. Thémans (additional)
J. M. André (additional)

References 47 Referenced 126

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:57 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:46 p.m.)
Issued	42 years, 3 months ago (May 15, 1983)
Published	42 years, 3 months ago (May 15, 1983)
Published Print	42 years, 3 months ago (May 15, 1983)

Funders 0

None

BibTeX

@article{Br_das_1983, title={Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.444576}, DOI={10.1063/1.444576}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brédas, J. L. and Thémans, B. and André, J. M.}, year={1983}, month=may, pages={6137–6148} }

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