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 › peer-review

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
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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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, 2000, p. 309-318.

Research output: Contribution to journal › Conference article › peer-review

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title = "Haldane gap system: electronic structures and magnetic properties",

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.",

author = "Tomohiko Ishii and Masahiro Yamashita and Hatsune Hara and Naoko Aizawa and Hiroyuki Matsuzaka and Isao Ikemoto",

note = "Funding Information: Sekine (Shizuoka University) for fruitful discussion, useful technical advice and encouragement. This work is supported partly by Grant-in-Aid for Science Research No. 1.0149104 and 11 165235 from the Ministry of Education, Science and Culture, Japan.; Proceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99) ; Conference date: 30-11-1999 Through 02-12-1999",

year = "2000",

doi = "10.1080/10587250008038283",

language = "English",

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T2 - Proceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99)

AU - Ishii, Tomohiko

AU - Yamashita, Masahiro

AU - Hara, Hatsune

AU - Aizawa, Naoko

AU - Matsuzaka, Hiroyuki

AU - Ikemoto, Isao

N1 - Funding Information: Sekine (Shizuoka University) for fruitful discussion, useful technical advice and encouragement. This work is supported partly by Grant-in-Aid for Science Research No. 1.0149104 and 11 165235 from the Ministry of Education, Science and Culture, Japan.

PY - 2000

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N2 - 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.

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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JF - Molecular Crystals and Liquid Crystals

SN - 1542-1406

Y2 - 30 November 1999 through 2 December 1999

ER -

Haldane gap system: electronic structures and magnetic properties

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