Density functional studies of molecular magnets
Density functional studies of molecular magnets
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DOI：
10.1002/pssb.200541490
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发表时间：
2006-09
期刊：
影响因子：
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通讯作者：
A. Postnikov;J. Kortus;M. Pederson
中科院分区：
文献类型：
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作者：
A. Postnikov;J. Kortus;M. Pederson
在对分子磁体领域进行一般介绍后，讨论的重点是对其最重要的代表物种（包含过渡金属离子的单分子磁体）进行更具体的描述。我们概述了对此类系统进行现象学描述的传统模型方法，并概述了一些用于通过实验和第一原理计算参数化相应模型的方法。后者可以是多行列式量子化学方案或基于密度泛函理论的方案。我们特别讨论海森堡交换参数和磁各向异性常数。作为一个实例，介绍了近年来备受关注的一些单分子磁体，即Mn12-醋酸盐、“Fe8”和“V15”体系的问题和性能。在介绍系统之后，对基于密度泛函理论的计算方案进行了严格的比较，该理论特别适合分子磁体的研究。对于上述系统，我们选择了一些通过不同方法获得的基准测试结果。最后，我们概述了我们在其他单分子磁体研究方面的最新进展，包括六元“铁轮”、“铁星”和“Ni4”分子，我们使用第一原理方法 Siesta 和 NRLMOL 对这些磁体进行了研究。 （© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
After a general introduction into the field of molecular magnets the discussion focuses on a more specific description of their most important representative species, single‐molecule magnets incorporating transition metal ions. We overview traditional model approaches for the phenomenological description of such systems and outline some ways used to parameterize the corresponding models from experiment and from first‐principle calculations. The latter can be either multi‐determinantal quantum chemical schemes or those based on the density functional theory. In particular we discuss Heisenberg exchange parameters and magnetic anisotropy constants. As a practical example, an introduction into problems and properties of some single‐molecule magnets which gained much attention within last years, namely Mn12‐acetate, “Fe8” and “V15” systems, is given. This introduction into systems is followed by a critical comparison of calculation schemes based on the density functional theory that are particularly well suited for the study of molecular magnets. For the above systems we select some benchmark results, obtained by different methods. Finally, we outline our recent progress in the study of other single‐molecule magnets, including six‐membered “ferric wheels”, “ferric stars” and “Ni4” molecules, which we studied with the use of first‐principles methods Siesta and NRLMOL. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)