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Electronic Properties and Molecular Simulations of Polyoxometalates
Authors:Carles Bo  Josep M. Poblet
Affiliation:1. Institute of Chemical Research of Catalonia (ICIQ), Avda Paisos Catalans 1, 43007 Tarragona, Spain

Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili c/Marcel⋅lí Domingo s/n, 43007 Tarragona, Spain;2. Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili c/Marcel⋅lí Domingo s/n, 43007 Tarragona, Spain

Abstract:Taking classical polyoxometalates such as Lindqvist, Keggin, Dawson, and Preyssler anions as the starting point, a walk is taken through the electronic and structural properties of polyoxoanions in solution. We will discuss nucleation mechanisms, redox properties, and isomerism of polyoxometalates. The effects of confinement on water molecules and cation distributions inside nanocapsules are other topics discussed in the present review.
Keywords:density functional theory (DFT)  electronic structure  molecular metal oxides  molecular simulations  solvent effects
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