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Modeling the Surface Structure and Stability of α-Quartz
Abstract
Atomistic simulation techniques were employed to model the {0001}, {101̄0}, {101̄1}, and {101̄1̄} surfaces of α-quartz. The effect of associative and dissociative adsorption of water onto the surface structure is studied, and it is found that associative adsorption of water onto the {101̄1} surface induces the formation of Si−O−Si bridges, similar to those found on the very stable unhydrated {0001} surface. Dissociative adsorption of water is energetically favorable on all four surfaces, and hydration energies agree with experiment. Surface H + ions were replaced by Na + ions in two consecutive steps. Replacing only half the surface H + ions by Na + ions is energetically favorable, but when all H + ions are replaced, the surface energies and hence stabilities of the four surfaces diverge widely, which has implications for the crystal morphology. On the {101̄1̄} surface Na−O−Na bridges are formed, which has a stabilizing effect.
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Citations
Cited by
Sulpizi, M., Gaigeot, M.-P., & Sprik, M. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct2007154 · Cited by 466
Enantiospecific Adsorption of Amino Acids on Hydroxylated Quartz (0001)
Han, J. W., & Sholl, D. S. (2009) · Langmuir · doi:10.1021/la901264e · Cited by 37
Metadata
- Authors
- de Leeuw, N. H., Higgins, F. M., & Parker, S. C.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-02-01
- Volume
- 103
- Issue
- 8
- Pages
- 1270-1277
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2007666697
- Cited by
- 241
- References
- 0
- FWCI
- 4.01
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Modeling the Surface Structure and Stability of α-Quartz. https://app.cochat.ai/papers/10.1021/jp983239z
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- de Leeuw, N. H., Higgins, F. M., & Parker, S. C. (1999). Modeling the Surface Structure and Stability of α-Quartz. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp983239z
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