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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 (f3) and squares (f4). The relative stability of these polyhedra is associated with the location and separation of the f3. The initial stable isomers were preselected by the number of shared triangle...
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