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A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)2]
- Source :
-
Chemical Physics Letters . Mar2006, Vol. 420 Issue 4-6, p397-400. 4p. - Publication Year :
- 2006
-
Abstract
- Abstract: The one-dimensional intermolecular ferromagnetic interaction of a charge-transfer (CT) complex, (BDTA)[Ni(mnt)2] (BDTA: 1,3,2-benzodithiazolyl, mnt: maleonitriledithiolate), is studied by the Kohn–Sham hybrid density functional method, in order to understand the mechanism of the magnetism. All possible effective exchange integrals, J, between the spin pairs of the system indicate that a ferromagnetic interaction (J =172cm−1) exists along the b-axis. Magnetic susceptibility, simulated with the ab initio determined J values by the quantum Monte Carlo (QMC) method, is qualitatively consistent with that measured experimentally. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 420
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 20013107
- Full Text :
- https://doi.org/10.1016/j.cplett.2005.12.060