Structure and stability of neutral polyoxometalate cages: (Mo2O6)(m) (m=1-13)
The structure and stability of neutral polyoxometalate cages (Mo2O6) (m) (m=1-13) have been computed systematically. These neutral cages can be viewed topologically as polyhedra containing triangles (f (3)) and squares (f (4)). The relative stability of these polyhedra is associated with the location and separation of the f (3). The initial stable isomers were preselected by the number of shared triangle edges (N (33)), and the predicted stability was validated further at the GGA-PW91/DND level of density function theory with the fine quality of mesh size. For large clusters, the square neighbor signature (P (4444)), which is similar to the hexagon neighbor rule for fullerene, becomes more applicable. The calculated disproportionation energies indicate that Mo6O18 (O (h), Lindqvist), Mo12O36 (O (h), alpha Keggin), Mo18O54 (D (3h), Wells-Dawson) and Mo24O72 (O (h)) cages have enhanced stability.
stability neutral cage keggin pom dft