Abstract
The molecular and electronic structure of the spherical Keplerates [{(MoVI)MoVI5O21}12(MoV2O4)30]12− (Mo132) and [{(WVI)WVI5O21}12(MoV2O4)30]12− (W72Mo60) has been determined, for the first time, using first-principles density functional theory (DFT) based methods including
- This article is part of the themed collection: Polyoxometalates