Electronic properties of polypyrrole: An a b i n i t i o Hartree–Fock study
- 1 June 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (11) , 5643-5648
- https://doi.org/10.1063/1.446630
Abstract
We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree–Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole.Keywords
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