The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.
|ジャーナル||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|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 30 → 1999 6 3
ASJC Scopus subject areas
- Condensed Matter Physics