Construction of nano- and microporous frameworks from octahedral bubble clusters

Literature Information

Publication Date 2009-03-27
DOI 10.1039/B902600B
Impact Factor 3.676
Authors

S. M. Woodley, M. B. Watkins, A. A. Sokol, S. A. Shevlin, C. R. A. Catlow


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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