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Incorporation of Mg2+, Sr2+, Ba2+ and Zn2+ into aragonite and comparison with calcite

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Abstract

We have investigated the presence of foreign ions into the bulk structure and the external surfaces of aragonite using periodic ab-initio methods. Four cations isovalent to Ca2+ were studied: Mg2+, Sr2+, Ba2+ and Zn2+. The calculations were performed at structures (bulk, surface) that contain four and eight CaCO3 units. Our results, at the Hartree-Fock level, show that the incorporation of those ions into aragonite depends strongly on their size. Mg2+ and Zn2+, due to their smaller size, can substitute Ca2+ ions in the crystal lattice while the incorporation of Sr2+ and Ba2+ into aragonite is energetically less favoured. Examination of the [011], [110] and [001] surfaces of aragonite revealed that the surface incorporation reduces the energetic cost for the larger ions. These systems provide challenging examples for most shape analysis methods applied in Mathematical Chemistry.

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Authors and Affiliations

  1. Department of Chemistry, University of Patras, 26500, Patras, Greece

    M. Menadakis & G. Maroulis

  2. Department of Chemical Engineering, University of Patras and FORTH-ICEHT, P.O. Box 1414, 26504, Patras, Greece

    P. G. Koutsoukos

Authors
  1. M. Menadakis
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  2. G. Maroulis
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  3. P. G. Koutsoukos
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Correspondence to G. Maroulis or P. G. Koutsoukos.

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Menadakis, M., Maroulis, G. & Koutsoukos, P.G. Incorporation of Mg2+, Sr2+, Ba2+ and Zn2+ into aragonite and comparison with calcite. J Math Chem 46, 484–491 (2009). https://doi.org/10.1007/s10910-008-9490-4

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  • DOI: https://doi.org/10.1007/s10910-008-9490-4

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