Design and understanding of solid-state and crystalline materials
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Communication
CrystEngComm, 2009, 11, 2272 - 2276, DOI: 10.1039/b912997a
Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues
Dewi W. Lewis, A. Rabdel Ruiz-Salvador, Ariel Gómez, L. Marleny Rodriguez-Albelo, François-Xavier Coudert, Ben Slater, Anthony K. Cheetham and Caroline Mellot-Draznieks
We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.
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