Letter abstract
Nature Materials 3, 234 - 238 (2004)
doi:10.1038/nmat1090
Subject Categories: Porous materials | Computation, modelling and theory
Chemically feasible hypothetical crystalline networks
Martin D. Foster1, Alexandra Simperler1, Robert G. Bell1, Olaf Delgado Friedrichs2, Filipe A. Almeida Paz3 and Jacek Klinowski3
Our systematic enumeration1 of 4-connected crystalline networks (that is, networks in which each atom is connected to exactly four neighbours) used recent advances in tiling theory2 to evolve over 900 topologies. The results are relevant to the structures of zeolites and other silicates, aluminophosphates (AlPOs), oxides, nitrides, chalcogenides, halides, carbon networks, and even to polyhedral bubbles in foams. Given their importance as molecular sieves, ion exchangers, catalysts and catalyst supports, we have applied the results to microporous aluminosilicates and aluminophosphates (zeolites). Zeolite chemistry has to date produced 152 distinct types of structure. However, it was always clear that although many further structures can be synthesised, only a fraction of the mathematically generated networks would be chemically feasible (many are 'strained' frameworks requiring unrealistic bond lengths and bond angles), and that an effective 'filtering' process is needed to identify the most plausible frameworks. Here, we describe the use of computational chemistry methods to calculate optimized structural parameters, framework energies relative to 
-quartz, volumes accessible to sorption, and X-ray diffraction patterns for systematically enumerated hypothetical 4-connected crystalline frameworks. Structures were treated as silica polymorphs with the empirical formula SiO2, and their energies were minimized.
- Davy-Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK
- Wilhelm Schickard Institut für Informatik und ZBIT Zentrum für Bioinformatik, Universität Tübingen, Sand 14, D-72072 Tübingen, Germany
- Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
Correspondence to: Robert G. Bell1 e-mail: rob@ri.ac.uk
Correspondence to: Jacek Klinowski3 e-mail: jk18@cam.ac.uk
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