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Issue 17, 2009
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Construction of nano- and microporous frameworks from octahedral bubble clusters

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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 Th point group are predicted to be much more stable than those with Td. Our results have general implications for the nanostructures of systems whose bulk structures are based on tetrahedral coordination.

Graphical abstract: Construction of nano- and microporous frameworks from octahedral bubble clusters

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Publication details

The article was received on 09 Feb 2009, accepted on 02 Mar 2009 and first published on 27 Mar 2009


Article type: Paper
DOI: 10.1039/B902600B
Citation: Phys. Chem. Chem. Phys., 2009,11, 3176-3185
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    Construction of nano- and microporous frameworks from octahedral bubble clusters

    S. M. Woodley, M. B. Watkins, A. A. Sokol, S. A. Shevlin and C. R. A. Catlow, Phys. Chem. Chem. Phys., 2009, 11, 3176
    DOI: 10.1039/B902600B

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