Bridgeman, AdamCavigliasso, German2015-12-101089-5639http://hdl.handle.net/1885/58935The structure and bonding in [TeM6O24]6- (Anderson) and [PM12O40]3- (α-Keggin) heteropolyanions have been investigated by density-functional methods. Various molecular-orbital and population approaches have been employed in the analysis of the structuralKeywords: Approximation theory; Chemical bonds; Decomposition; Electronic properties; Molecular structure; Molybdenum; Optimization; Probability density function; Tungsten; Fragment decomposition; Heteropolyanions; Keggin anion; Local density approximation; MoleculA comparative Investigation of Structure and Bonding in Mo and W [TeM 6 O 24 ] 6- and [PM 12 O 40 ] 3- Heteropolyanions200310.1021/jp03534412015-12-10