Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces
- 1 January 1997
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 93 (3) , 467-475
- https://doi.org/10.1039/a606573b
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 {104} surfaces as well as the {0001}, {100}, {101} and {110} surfaces. It was found that physisorption of water is energetically favourable on all surfaces although the {104} planes remain the most stable surfaces, and the stepped planes are found to be good models for growth steps on the experimental {104} surface. Experimentally observed 1×1 surface symmetry of the {104} surface is confirmed. On the partially hydrated surface, notionally equivalent carbonate groups are shown to relax differently as inferred by experiment. The hydrated {101} surface shows bulk ordering with rotated carbonate groups in the surface layers in agreement with experimental findings.Keywords
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