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査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)309-318
ページ数10
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
342
DOI
出版ステータスPublished - 2000
外部発表はい
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月 301999 12月 2

ASJC Scopus subject areas

  • 凝縮系物理学

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