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

*この研究の対応する著者

研究成果: Article査読

18 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)3587-3592
ページ数6
ジャーナルJournal of Physical Chemistry A
106
14
DOI
出版ステータスPublished - 2002 4 11

ASJC Scopus subject areas

  • 物理化学および理論化学

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