Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems

Norihiko Takahashi, J. O. Takeuchi, Kyozaburo Takeda

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    Abstract

    The possibility of the high spin stable states in the Boron-Carbon layered network systems have theoretically investigated through several BC 6MR polyacene clusters. The HF/6-31G** calculations reveal that the alternant BC-benzene gives a quarter stable state rather than a doublet one, while a doublet state is more stable for the non-alternant BC-benzenes. Similarly, alternant BC-naphthalene gives a high-spin stable state (sextet) rather than lower ones (doublet, or quartet). These features are well understood by extending the Longuet-Higgins theory to this BC system.

    Original languageEnglish
    Pages (from-to)121-126
    Number of pages6
    JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
    Volume340
    Publication statusPublished - 2000

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    ASJC Scopus subject areas

    • Condensed Matter Physics

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