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 language | English |
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Pages (from-to) | 121-126 |
Number of pages | 6 |
Journal | Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals |
Volume | 340 |
DOIs | |
Publication status | Published - 2000 |
Event | ISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn Duration: 1999 May 30 → 1999 Jun 3 |
ASJC Scopus subject areas
- Condensed Matter Physics