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Royal Society of Chemistry, Chemical Society Reviews, 5(32), p. 297-308, 2003

DOI: 10.1039/b109928k

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

Journal article published in 2003 by Josep M. Poblet, Xavier López, Xavier L�pez, Carles Bo ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.