Ab initio and DFT modelling of complex materials:: towards the understanding of electronic and magnetic properties of polyoxometalates

被引：271

作者：

Poblet, JM ^{[1
]}

López, X ^{[1
]}

Bo, C ^{[1
]}

机构：

[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43005, Spain

来源：

CHEMICAL SOCIETY REVIEWS | 2003年 / 32卷 / 05期

关键词：

D O I：

10.1039/b109928k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this review we summarise the quantum chemistry studies carried out by several groups over the last ten years on polyoxometalates, or polyoxoanions. This is an immense family of compounds made up of transition metal ions in their highest oxidation state and oxo ligands. The continuous progress of computers in general, and quantum chemistry software in particular, has enabled a number of topics in polyoxometalate chemistry to be studied from the electronic structure of the most representative polyoxometalate, the so-called Keggin anion, to the factors governing the inclusion complexes and the magnetism in reduced complexes.

引用

页码：297 / 308

页数：12

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