Protonation process of pernigraniline: A theoretical investigation

M. C. Dos Santos, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


The fully oxidized form of polyaniline, pernigraniline, is studied in the framework of a Su-Schrieffer-Heeger-like Hamiltonian. The protonation process of a long oligomer is investigated. Protonation is modeled by a change in site energies around the protonated site. The results of the calculataions indicate that a phase separation occurs between protonated and nonprotonated regions. Inside a protonated region, a charge-density wave (CDW) develops which tends to keep the same periodicity as that of the original CDW of the unperturbed system. As a result, protonation is preferentially produced on every other nitrogen. The present findings are compared to those obtained previously in the case of emeraldine.

Original languageEnglish (US)
Pages (from-to)11997-12000
Number of pages4
JournalPhysical Review B
Issue number17
StatePublished - 1989
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics


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