An investigation into the crystal structures of Na-J(BW) and Li-A(BW)

Salih, D. and Slater, B. and Lewis, D.W. and Green, M.A. and Van Beek, W. (2005) An investigation into the crystal structures of Na-J(BW) and Li-A(BW). In: Studies in Surface Science and Catalysis. pp. 105-112. ISBN 01672991. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Abstract

A combined computational and experimental study has been undertaken to resolve cation-directing effects. Li-A(BW) and Na-J(BW) have different topologies but are synthesised from almost identical starting ingredients, the alkali metal being the only variable. This exemplar reaction therefore allows the effect of the cations upon crystallisation and nucleation processes to be directly inferred. We report the minimum energy structures of Li-A(BW) and Na-J(BW) obtained by application of an atomistic approach and the experimental synthesis of Li-A(BW) and Na-J(BW). The synthesis was prompted by inconsistencies between the calculated Na+ cation positions of Na-J(BW) and those determined from previous experimental work. With the support of molecular dynamics simulations, we present a redetermination of cation positions as part of an ongoing investigation into the crystal growth mechanism of these two materials. © 2005 Elsevier B.V. All rights reserved.

Item Type: Conference or workshop item (Paper)
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Stud. Surf. Sci. Catal. [Field not mapped to EPrints] AD - Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, United Kingdom [Field not mapped to EPrints] AD - Centre for Theoretical and Computational Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London W1H 0AJ, United Kingdom [Field not mapped to EPrints] AD - ESRF (European Synchrotron Radiation Facility), 6 Rue Jules Horowitz, 38043 Grenoble Cedex 9, France [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QD Chemistry > QD478 Solid State Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Giles Tarver
Date Deposited: 21 Oct 2015 15:28 UTC
Last Modified: 23 Oct 2015 10:46 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51116 (The current URI for this page, for reference purposes)
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