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

Tomofumi Tada, Yuriko Aoki, Akira Imamura

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)


    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.

    Original languageEnglish
    Pages (from-to)1891-1901
    Number of pages11
    JournalMolecular Physics
    Issue number18
    Publication statusPublished - Sept 20 2004

    All Science Journal Classification (ASJC) codes

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


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