Electronic structure and magnetic anisotropy of the [Co4(hmp)4(CH3OH)4Cl4] molecule

被引：31

作者：

Baruah, T

Pederson, MR ^{[1
]}

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[2] Georgetown Univ, Dept Phys, Washington, DC 20057 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00824-2

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：

Accurate density-functional based calculations have been performed on the Co-4(hmp)(4)(CH3OH)(4)Cl-4 molecular magnet where limp is deprotonated hydroxymethyl pyridine. In addition to the experimentally observed staggered geometry, we identify two isomers, referred to as eclipsed and half-staggered/half-eclipsed, that are reasonably low in energy. Our calculations show that the magnetic anisotropy is strongly dependent on the pyridine-pyridine separation and that the three structures exhibit easy axis, easy plane and triaxial behavior. Other effects such as partial reprotonation of the limp is considered. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：144 / 148

页数：5

共 15 条

[1] Distorted MnIVMn3III cubane complexes as single-molecule magnets [J].