Quantum chemical study on spin-polarized molecular wire using elongation method

Yuuichi Orimoto, Syota Yamaguchi, Yuriko Aoki

    研究成果: Chapter in Book/Report/Conference proceedingConference contribution

    抜粋

    Recently, spin-polarized molecular wire has created considerable interest for their potential application to a useful quantum device. The unique property of spin-polarized donor (1-pyrrolylphenyl nitronyl nitroxide) that NHOMO(β) is higher than SOMO(α) can be explained by the strong interaction between HOMO(β) of donor part and NHOMO(β) of radical part. Elongation method can be a powerful tool to calculate efficiently the electronic structure of huge systems with good accuracy. We applied this treatment to calculate the electronic structure of spin-polarized molecular wire under an applied electric field. It was found that the pyrrole ring in "donor part" causes the delocalization of electrons over the molecular wire. Radical part (nitronyl nitroxide) shows two important properties. One is to change the spin-distribution from same ratio of α and β-spins to dominant β-spin. Another one is to shift the distribution of electrons to the same direction as the applied electric field.

    元の言語英語
    ホスト出版物のタイトル54th SPSJ Annual Meeting 2005 - Polymer Preprints, Japan
    ページ804
    ページ数1
    54
    エディション1
    出版物ステータス出版済み - 2005
    イベント54th SPSJ Annual Meeting 2005 - Yokohama, 日本
    継続期間: 5 25 20055 27 2005

    その他

    その他54th SPSJ Annual Meeting 2005
    日本
    Yokohama
    期間5/25/055/27/05

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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  • これを引用

    Orimoto, Y., Yamaguchi, S., & Aoki, Y. (2005). Quantum chemical study on spin-polarized molecular wire using elongation method. : 54th SPSJ Annual Meeting 2005 - Polymer Preprints, Japan (1 版, 巻 54, pp. 804)