Magnetic exchange interaction in triply bridged dinickel(II) complexes

被引：18

作者：

Loose, Claudia ^{[1
]}

Ruiz, Eliseo ^{[2
,3
]}

Kersting, Berthold ^{[4
]}

Kortus, Jens ^{[1
]}

机构：

[1] TU Bergakad Freiberg, Inst Theoret Phys, D-09599 Freiberg, Germany

[2] Univ Barcelona, Dept Quim Inorgan, Barcelona 08028, Spain

[3] Univ Barcelona, Inst Recerca Quim Teor & Computac, E-08028 Barcelona, Spain

[4] Univ Leipzig, Inst Anorgan Chem, D-04103 Leipzig, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 452卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.12.035

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigated the magnetic properties of a series of dinickel(II) complexes with hexaaza-dithiophenolate ligand [(L)Ni-2(mu-L')(n+) bridged by L' = N-3(-), BH4-, NO2-, acetato, benzoato and pyridazine using density functional theory calculations. We show that the experimental observed behavior can be understood with help of the Hay-Thibeault-Hoffmann model, where ferromagnetic coupling is related to the degeneracy of the magnetic orbitals. Further, we calculate the magnetic anisotropy parameters including spin-orbit coupling effects in a perturbative way. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：38 / 43

页数：6

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