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Issue 3, 1997
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Atomistic simulation of the effect of molecular adsorption ofwater on the surface structure and energies of calcitesurfaces

Abstract

Atomistic simulation techniques using potentials verified against the structure of ikaite, have been employed to study the molecular adsorption of water onto the stepped and planar calcite {10[1 with combining macron]4} surfaces as well as the {0001}, {10[1 with combining macron]0}, {10[1 with combining macron]1} and {11[2 with combining macron]0} surfaces. It was found that physisorption of water is energetically favourable on all surfaces although the {10[1 with combining macron]4} planes remain the most stable surfaces, and the stepped planes are found to be good models for growth steps on the experimental {10[1 with combining macron]4} surface. Experimentally observed 1×1 surface symmetry of the {10[1 with combining macron]4} surface is confirmed. On the partially hydrated surface, notionally equivalent carbonate groups are shown to relax differently as inferred by experiment. The hydrated {10[1 with combining macron]1} surface shows bulk ordering with rotated carbonate groups in the surface layers in agreement with experimental findings.

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Article type: Paper
DOI: 10.1039/A606573B
Citation: J. Chem. Soc., Faraday Trans., 1997,93, 467-475
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    Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces

    N. H. de Leeuw and S. C. Parker, J. Chem. Soc., Faraday Trans., 1997, 93, 467
    DOI: 10.1039/A606573B

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