Electronic properties of polypyrrole: An ab initio Hartree-Fock study

J. M. André, D. P. Vercauteren, G. B. Street, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)5643-5648
Number of pages6
JournalThe Journal of chemical physics
Volume80
Issue number11
DOIs
StatePublished - 1984
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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