Haldane gap system: electronic structures and magnetic properties

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

doi:10.1080/10587250008038283

Haldane gap system: electronic structures and magnetic properties

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

Research output: Contribution to journal › Conference article

1 Citation (Scopus)

Abstract

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 E_g.

Original language	English
Pages (from-to)	309-318
Number of pages	10
Journal	Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume	342
DOIs	https://doi.org/10.1080/10587250008038283
Publication status	Published - 2000 Jan 1
Externally published	Yes
Event	Proceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99) - Kyoto, Jpn Duration: 1999 Nov 30 → 1999 Dec 2

ASJC Scopus subject areas

Condensed Matter Physics

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Ishii, T., Yamashita, M., Hara, H., Aizawa, N., Matsuzaka, H., & Ikemoto, I. (2000). Haldane gap system: electronic structures and magnetic properties. Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 342, 309-318. https://doi.org/10.1080/10587250008038283

Haldane gap system : electronic structures and magnetic properties. / Ishii, Tomohiko; Yamashita, Masahiro; Hara, Hatsune; Aizawa, Naoko; Matsuzaka, Hiroyuki; Ikemoto, Isao.

In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 342, 01.01.2000, p. 309-318.

Research output: Contribution to journal › Conference article

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abstract = "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.",

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AB - 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.

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