Construction of nano- and microporous frameworks from octahedral bubble clusters

Woodley, S. M., Watkins, Matthew, Sokol, A. A. , Shevin, S. A. and Catlow, C. R. A. (2009) Construction of nano- and microporous frameworks from octahedral bubble clusters. Physical Chemistry Chemical Physics, 11 (17). pp. 3176-3185. ISSN 1463-9076

Full content URL: http://pubs.rsc.org/en/content/articlehtml/2009/cp...

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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. © 2009 the Owner Societies.

Keywords:microporous cubic frameworks, ZnO, Evolutionary Algorithm, Interatomic potential, lattice energy, periodic structures, edge-sharing units, Nanostructures, Tetrahedral coordination
Divisions:College of Science > School of Mathematics and Physics
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ID Code:17716
Deposited On:14 Aug 2015 08:58

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