Theoretical study of exchange coupling constants in an Fe19 complex

被引：41

作者：

Ruiz, E

Rodríguez-Fortea, A

Cano, J

Alvarez, S

机构：

[1] Univ Barcelona, Dept Quim Inorgan, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Spain

[2] Univ Paris 11, Chim Inorgan Lab, UMR 8613, F-91405 Orsay, France

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2004年 / 65卷 / 04期

关键词：

magnetic properties;

D O I：

10.1016/j.jpcs.2003.11.033

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The application of theoretical methods based on density functional theory using generalized-gradient approximation functionals provides reasonable estimates of the exchange coupling constants for polynuclear transition metal complexes. Calculations for the complete, non-modeled Fe-19 complex have been performed and a comparison with the experimental magnetic susceptibility values using Monte Carlo simulations is presented. (C) 2003 Elsevier Ltd. All rights reserved.

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页码：799 / 803

页数：5

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