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

Norihiko Takahashi, J. O. Takeuchi, Kyozaburo Takeda

研究成果: Conference article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)121-126
ページ数6
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
340
DOI
出版ステータスPublished - 2000
イベントISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn
継続期間: 1999 5 301999 6 3

ASJC Scopus subject areas

  • Condensed Matter Physics

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