Theoretical study of the exchange coupling interactions in a polyoxometalate Fe9W12 complex

被引：5
|
作者：
Ruiz, Eliseo
Cano, Joan
Alvarez, Santiago
Gouzerh, Pierre
Verdaguer, Michel
机构：
[1] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain
[3] Univ Paris 06, CNRS, Lab CIM2, F-75252 Paris, France
来源：
POLYHEDRON | 2007年 / 26卷 / 9-11期
关键词：
exchange interactions; density functional calculations; polyoxometalates; magnetic properties; Fe-9; complex;
D O I：
10.1016/j.poly.2006.10.034
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 a Fe9W12 Polyoxometalate complex. The calculated values of the seven exchange coupling constants required by the molecular structure agree well with those reported previously for other Fe-III polynuclear complexes and give an S = 15/2 single determinant ground state, with a first excited state that has S = 5/2. (c) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2161 / 2164
页数：4
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