An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

Tomofumi Tada, Yuriko Aoki, Akira Imamura

    研究成果: ジャーナルへの寄稿記事

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    In low-dimensional molecular crystals exhibiting the Peierls instability, intercolumnar interactions play an important role in electrical conduction. In this work, we propose an efficient method based on molecular orbital theory for studying the Peierls instability in molecular crystals composed of mixed-valence complexes. A perturbational approach to general N-merized systems is incorporated and applied to tetrathiafulvalene tetracyanoqui-nodimethane (TTF-TCNQ) crystals. From the results of the calculations, a mixed state of several commensurate distortions is proposed as another aspect of the incommensurate distortion in TTF-TCNQ under atmospheric pressure, and TTF +0.5-TCNQ-0.5 crystal is found to be expected as an electronic conductor under high pressure.

    元の言語英語
    ページ(範囲)1891-1901
    ページ数11
    ジャーナルMolecular Physics
    102
    発行部数18
    DOI
    出版物ステータス出版済み - 9 20 2004

      フィンガープリント

    All Science Journal Classification (ASJC) codes

    • Biophysics
    • Molecular Biology
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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