Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene)

Kotaro Honda, Yukio Furukawa, Kazuhiko Furuya, Hajime Torii, Mitsuo Tasumi

    Research output: Contribution to journalArticle

    18 Citations (Scopus)

    Abstract

    Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the zone-center modes of neutral poly(p-phenylene) are due to negative polarons and negative bipolarons. The Raman bands characteristic of negative polarons and negative bipolarons have been identified. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.

    Original languageEnglish
    Pages (from-to)3587-3592
    Number of pages6
    JournalJournal of Physical Chemistry A
    Volume106
    Issue number14
    DOIs
    Publication statusPublished - 2002 Apr 11

    Fingerprint

    Polarons
    polarons
    Density functional theory
    Raman scattering
    Raman spectra
    density functional theory
    terphenyls
    Anions
    anions
    poly-para-phenylene
    rings

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene). / Honda, Kotaro; Furukawa, Yukio; Furuya, Kazuhiko; Torii, Hajime; Tasumi, Mitsuo.

    In: Journal of Physical Chemistry A, Vol. 106, No. 14, 11.04.2002, p. 3587-3592.

    Research output: Contribution to journalArticle

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    AU - Furukawa, Yukio

    AU - Furuya, Kazuhiko

    AU - Torii, Hajime

    AU - Tasumi, Mitsuo

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