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Publication Detail
Structure direction in zinc oxide and related materials by cation substitution: an analogy with zeolites
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Bromley ST
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    15255, 15261
  • Journal:
    J MATER CHEM
  • Volume:
    21
  • Issue:
    39
  • Print ISSN:
    0959-9428
  • Language:
    EN
  • Keywords:
    AUGMENTED-WAVE METHOD, CRYSTAL-STRUCTURE, ENERGY LANDSCAPE, SOLIDS, POLYMORPHS, CLUSTERS, ALKALI
  • Addresses:
    Zwijnenburg, MA
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England

    Univ Barcelona
    Inst Quim Teor & Computac
    E-08028
    Barcelona
    Spain

    ICREA
    Barcelona
    08010
    Spain
Abstract
We explore the chemical and structural analogy between nanoporous aluminosilicates (zeolites) and co-substituted binary MX materials by theoretical means. Using global optimisation methods in combination with an empirical potential and density functional theory calculations we find and accurately characterise numerous low-energy co-substituted binary MX structures. Focussing on co-substituted ZnO, we demonstrate that, in line with experimental synthetic evidence, co-substitution of Zn2+ in ZnO by a combination of alkali metal cations (e.g. Li+/K+ to form vertical bar K vertical bar[LiZn3O4]) is clearly energetically favourable. We further show that, just as in the case of zeolites, co-substitution in ZnO leads to an energetic destabilisation of the dense packed structure-types found for the pure material, and, also in line with the few specific co-substituted MX syntheses reported in the literature, the stabilisation of open structure-types with large rings and cages. The global optimisation calculations further show that the specific open structure-types observed experimentally for the co-substituted materials are the likely global minima for the different substitution levels. Finally, we further consider the energetic stability against decomposition of co-substituted compounds in a combination of materials with lower and higher substitution levels and the effect of co-substitution on the optoelectronic properties of MX materials.
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