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

研究成果: Article

18 引用 (Scopus)

抜粋

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.

元の言語English
ページ(範囲)3587-3592
ページ数6
ジャーナルJournal of Physical Chemistry A
106
発行部数14
DOI
出版物ステータスPublished - 2002 4 11

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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