The DOI matches its Crossref record.
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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Sulpizi, M., Gaigeot, M.-P., & Sprik, M. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct2007154 · Cited by 466
Oxide surfaces as environmental interfaces
Al-Abadleh, H. A., & Grassian, V. H. (2003) · Surface Science Reports · doi:10.1016/j.surfrep.2003.09.001 · Cited by 254
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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
