The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces
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.
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Cites
Romanek, C. S., Grossman, E. L., & Morse, J. W. (1992) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(92)90142-6 · Cited by 1,215
Cited by
Mineral surfaces, geochemical complexities, and the origins of life
Hazen, R. M., & Sverjensky, D. A. (2010) · Cold Spring Harbor Perspectives in Biology · doi:10.1101/cshperspect.a002162 · Cited by 344
Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface
Kerisit, S., & Parker, S. C. (2004) · Journal of the American Chemical Society · doi:10.1021/ja0487776 · Cited by 296
Self-citationSurface speciation of calcite observed in situ by high-resolution X-ray reflectivity
Fenter, P., Geissbühler, P., DiMasi, E., Srajer, G., Sorensen, L. B., & Sturchio, N. C. (2000) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(99)00403-2 · Cited by 258
Interaction of Ethanol and Water with the {101̅4} Surface of Calcite
Cooke, D. J., Gray, R. J., Sand, K. K., Stipp, S. L. S., & Elliott, J. A. (2010) · Langmuir · doi:10.1021/la100670k · Cited by 126
Surface-water interactions in the dolomite problem
de Leeuw, N. H., & Parker, S. C. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b102928m · Cited by 98
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Metadata
- Authors
- de Leeuw, N. H., & Parker, S. C.
- Venue
- Journal of the Chemical Society, Faraday Transactions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1997
- Volume
- 93
- Issue
- 3
- Pages
- 467-475
- ISSN
- 0956-5000 (ISSN-L)
- 1364-5455
- OpenAlex
- W1985437660
- Cited by
- 208
- References
- 1
- FWCI
- 8.11
- Type
- journal article
- Language
- en
- Open access
- closed
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