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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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