Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec, Akira Imamura, Yuriko Aoki

研究成果: ジャーナルへの寄稿記事

11 引用 (Scopus)

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The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under the influence of an applied electric field. It was found that the donor pyrrole ring causes the delocalization of electrons over the molecular wire regardless of the spin-orientation. In addition, nitronyl nitroxide as a radical unit shows two important features. First, it changes the spin-distribution of the delocalized electrons from same ratio of α- and β-spins to dominant β-spin. Second, it shifts the distribution of electrons in the same direction as that of the applied electric field.

元の言語英語
ページ(範囲)493-501
ページ数9
ジャーナルTheoretical Chemistry Accounts
125
発行部数3-6
DOI
出版物ステータス出版済み - 3 1 2010

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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