Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective
Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective
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DOI：
10.1016/j.crci.2008.04.012
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发表时间：
2008-10-01
影响因子：
1.6
通讯作者：
Ruiz, Eliseo
中科院分区：
文献类型：
--
作者：
Cirera, Jordi;Ruiz, Eliseo
采用密度泛函方法结合相对论方法研究了异双核（CuGdIII）-Gd-II配合物的磁性.计算的交换耦合常数显示出良好的协议与实验铁磁数据确认磁结构与Cu-O-Gd-O扭转角的相关性。因此，对于平面CuGdO 2框架的耦合是更多的铁磁性，可以与增加的3d-4f重叠，当结构变得非平面。自旋密度的分析表明，自旋极化效应是占主导地位的配体原子直接协调的Gd-III阳离子。引用这篇文章：J. Cirera，E.鲁伊斯角，澳-地R. Chimie 11（2008）. (C)2008年，科学院。由Elsevier Masson SAS出版。All rights reserved.
Theoretical calculations using density functional methods combined with relativistic approaches have been employed to study the magnetic properties of heterodinuclear (CuGdIII)-Gd-II complexes. The calculated exchange coupling constants show an excellent agreement with the experimental ferromagnetic data confirming a magnetostructural correlation with the Cu-O-Gd-O torsion angle. Thus, for planar CuGdO2 frameworks the coupling is more ferromagnetic that can be related to an increase of the 3d-4f overlap when the structure becomes non-planar. The analysis of the spin density shows that the spin polarization effects are predominant for the ligand atoms directly coordinated to the Gd-III cations. To cite this article: J. Cirera, E. Ruiz, C. R. Chimie 11 (2008). (C) 2008 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.