Exchange interactions in a Fe5 complex:: A theoretical study using density functional theory

被引：4
|
作者：
Cauchy, Thomas
Ruiz, Eliseo [1 ]
Alvarez, Santiago
机构：
[1] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain
来源：
INORGANICA CHIMICA ACTA | 2008年 / 361卷 / 14-15期
关键词：
exchange interactions; density functional calculations; magnetic properties; Fe-5; complex;
D O I：
10.1016/j.ica.2008.02.011
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe-5 complex. The calculated exchange coupling constants are consistent with an S = 15/2 ground state and agree well with those reported previously for other Fe-III polynuclear complexes. The strongest antiferromagnetic interactions are those through a double oxo-benzotriazole bridging ligand, where the benzotriazole ligand seems to play a minor role and the exchange coupling constants present values typical of single oxo bridging systems. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：3832 / 3835
页数：4
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