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

Norihiko Takahashi, J. O. Takeuchi, Kyozaburo Takeda

Research output: Contribution to journalConference article

1 Citation (Scopus)

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
DOIs
Publication statusPublished - 2000 Jan 1
EventISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn
Duration: 1999 May 301999 Jun 3

ASJC Scopus subject areas

  • Condensed Matter Physics

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