Chapter 10 Structural and Electronic Features of Wells-Dawson Polyoxometalates

摘要

Density functional theory approach is used to study structural and electronic features of X_2M_(18)O_(62) ~(q?) Wells-Dawson (or simply 'Dawson') polyoxometalates (POM). We deeply concentrated on the isomerism in this family of POMs because isomerism is related to the possibility of tuning some properties with controlled geometrical changes, such as the different location of a given atom (positional isomerism) or a rotation of a fragment of the molecule (rotational isomerism). We have evaluated the relative stability of the isomers considering only the [W_(18)O_(54)] cage with and without the internal anions [(XO_4)_2] ~(q?).