Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state.

被引：56

作者：

Rajaraman, G

Cano, J

Brechin, EK

McInnes, EJL

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

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

来源：

CHEMICAL COMMUNICATIONS | 2004年 / 13期

关键词：

D O I：

10.1039/b403496a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe-14(bta)(6)O-6(OMe)(18)Cl-6], impossible to determine by conventional methods - the results support a huge ground state spin arising from competing antiferromagnetic interactions.

引用

页码：1476 / 1477

页数：2

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