首页   按字顺浏览 期刊浏览 卷期浏览 Haldane Gap System: Electronic Structures and Magnetic Properties
Haldane Gap System: Electronic Structures and Magnetic Properties

 

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

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 2000）
卷期: Volume 342, issue 1  

页码: 309-318

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008038283

 

出版商: Taylor & Francis Group

 

关键词: Haldane gap;electronic structure;DV-Xα molecular orbital calculation

 

数据来源: Taylor

 

摘要:

The electronic structure of typicals= 1 Haldane gap compounds such as [Ni(NH2(CH2)3NH2)2N3]ClO4(NINAZ), [Ni(NH2CH2C(CH3)2CH2NH2)2N3]ClO4(NDMAZ) and [Ni(NH2CH2C(CH3)2CH2NH2)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 gapEg.

 

点击下载:  PDF (365KB)



返 回