Ferromagnetic Interactions in Non-Kekule Polymers. II

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Ferromagnetic interactions in two-dimensional non-Kekulé polymers were theoretically analyzed under periodic boundary conditions. We constructed two-dimensional Wannier functions in the non-bonding crystal orbitals (NBCOs), and PNBCO (product of NBCO) were their products. Ferromagnetic interactions were attributed to anti-parallel-spin instabilities in PNBCO, similar to one-dimensional non-Kekulé polymers. The instabilities consisted of on-site terms and through-space terms. The former resulted from the squared amplitude of the same atomic site in PNBCO, and the latter resulted from antibonding-through-space interactions between second-nearest-neighbor carbon atomic sites in PNBCO.

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  • Bulletin of the Chemical Society of Japan  

    Bulletin of the Chemical Society of Japan 81(4), 460-468, 2008-04-15 

    The Chemical Society of Japan

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各種コード

  • NII論文ID(NAID)
    10021074821
  • NII書誌ID(NCID)
    AA00580132
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    00092673
  • NDL 記事登録ID
    9462995
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z53-B35
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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