Construction of nano- and microporous frameworks from octahedral bubble clusters

Abstract

We report a general method of constructing microporous, cubic frameworks from eight different high symmetry small clusters of ZnO, which were previously predicted via the application of an evolutionary algorithm. Using interatomic potentials, the lattice energies of the structures formed are computed. We analyse the relative stabilities within particular subsets of these periodic structures, and show that frameworks constructed from edge-sharing units of clusters with the T_h point group are predicted to be much more stable than those with T_d. Our results have general implications for the nanostructures of systems whose bulk structures are based on tetrahedral coordination.