Bubbles and microporous frameworks of silicon carbide

Watkins, Matthew, Shevlin, S. A., Sokol, A. A. , Slater, B., Catlow, C. R. A. and Woodley, S. M. (2009) Bubbles and microporous frameworks of silicon carbide. Physical Chemistry Chemical Physics, 11 (17). pp. 3186-3200. ISSN 1463-9076

Bubbles and microporous frameworks of silicon carbide

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We report the results of density functional theory calculations on nanostructures of SiC, including single clusters, cluster dimers, and nanoporous cluster frameworks. Our results show that at the nanoscale, there is significant charge transfer of 2.5|e| from Si to C atoms, which results in the adoption of the same structural motifs for nanoparticles of SiC that occur for ZnO, with clusters of Th, Td, and O symmetry. Experimental support for our models is provided by comparison of optical gaps and ionisation potentials. With the exception of the (SiC)28 cluster, the T h or Td nanoparticles can bind into kinetically stable agglomerates on either tetragonal or hexagonal faces, with tetragonal binding energetically preferred for larger nanoclusters, which enables the construction of cubic nanoporous frameworks of varying porosities. Frameworks composed of larger clusters are softer; with bulk moduli of ca. 20 GPa while frameworks assembled from smaller clusters tend to be harder. The electronic structure of all frameworks can be analysed in terms of the adopted short-range order of the clusters, we predict that frameworks containing topological features similar to the rock-salt phase are metallic in nature. © 2009 the Owner Societies.

Keywords:Density functional theory, Nanostructures, Clusters, Optical gaps, Ionisation potentials, silicon carbide, microporous cubic frameworks
Subjects:F Physical Sciences > F170 Physical Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:17715
Deposited On:14 Aug 2015 11:17

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