Haldane gap system: electronic structures and magnetic properties

Tomohiko Ishii, Masahiro Yamashita, Hatsune Hara, Naoko Aizawa, Hiroyuki Matsuzaka, Isao Ikemoto

研究成果: Conference article

1 引用 (Scopus)


The electronic structure of typical s = 1 Haldane gap compounds such as [Ni(NH2(CH2)3NH2)2N3]ClO4 (NINAZ), [Ni(NH2CH2C(CH3)2 CH2NH2)2N3]ClO4 (NDMAZ) and [Ni(NH2CH2C(CH3)2CH2 NH2)2N3]PF6(NDMAP) have been investigated by means of discrete variational (DV)-Xα molecular orbital calculation. The DV-Xα calculations of these compounds reveal the importance of the overlap population analysis of bridging N3 - ligands, suggesting the tendency of the well-balance intramolecular overlap dispersion in the bridged N3 - molecule is correlated with the larger Haldane gap Eg.

ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
出版物ステータスPublished - 2000 1 1
イベントProceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99) - Kyoto, Jpn
継続期間: 1999 11 301999 12 2

ASJC Scopus subject areas

  • Condensed Matter Physics

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