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Predicting the structure of screw dislocations in nanoporous materials

Nature Materials volume 3, pages 715–720 (2004)Cite this article

Abstract

Extended microscale crystal defects, including dislocations and stacking faults, can radically alter the properties of technologically important materials. Determining the atomic structure and the influence of defects on properties remains a major experimental and computational challenge. Using a newly developed simulation technique, the structure of the 1/2a <100> screw dislocation in nanoporous zeolite A has been modelled. The predicted channel structure has a spiral form that resembles a nanoscale corkscrew. Our findings suggest that the dislocation will enhance the transport of molecules from the surface to the interior of the crystal while retarding transport parallel to the surface. Crucially, the dislocation creates an activated, locally chiral environment that may have enantioselective applications. These predictions highlight the influence that microscale defects have on the properties of structurally complex materials, in addition to their pivotal role in crystal growth.

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Figure 1: AFM image of growth spirals on the {100} surface of synthetic zeolite A taken from ref. 21.
Figure 2: Topology of zeolite A based on the silica framework.
Figure 3: Views of three eight-ring structures in zeolite A.
Figure 4: Channel systems in perfect and dislocated zeolite A.

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Acknowledgements

We thank Al Sacco Jr and colleagues for the AFM image shown in Fig. 1. B.S. wishes to acknowledge useful discussions with Jonathan Agger. We thank EPSRC for funding for local computer resources (GR/S06233/01), access to the UK capability computing resource (HPCx) via the Materials Chemistry Consortium (GR/S13422/01) and a studentship to A.M.W. J.D.G. gratefully acknowledges the support of the Government of Western Australia through a Premier's Research Fellowship. K.W. thanks the Royal Society for support under their University Research Fellowship scheme.

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Authors and Affiliations

  1. Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1S 4BS, UK

    Andrew M. Walker, Ben Slater & Kate Wright

  2. Department of Earth Sciences, University College London, Gower Street, London, WC1E 6BT, UK

    Andrew M. Walker & Kate Wright

  3. Department of Applied Chemistry, Nanochemistry Research Institute, Curtin University of Technology, PO Box U1987, Perth, Western Australia

    Julian D. Gale

  4. Department of Chemistry, Christopher Ingold Laboratories, University College London, 20 Gordon Street, London, WC1H 0AJ, UK

    Kate Wright

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Correspondence to Andrew M. Walker or Ben Slater.

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Fig. S1, Fig. S2 and Table S1 (PDF 126 kb)

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Walker, A., Slater, B., Gale, J. et al. Predicting the structure of screw dislocations in nanoporous materials. Nature Mater 3, 715–720 (2004). https://doi.org/10.1038/nmat1213

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