The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Two Dimensional Ice from First Principles: Structures and Phase Transitions
Open accessAbstract
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here, we report a first principles study of confined 2D ice as a function of pressure. We find that at ambient pressure hexagonal and pentagonal monolayer structures are the two lowest enthalpy phases identified. Upon mild compression, the pentagonal structure becomes the most stable and persists up to ∼2 GPa, at which point the square and rhombic phases are stable. The square phase agrees with recent experimental observations of square ice confined within graphene sheets. This work provides a fresh perspective on 2D confined ice, highlighting the sensitivity of the structures observed to both the confining pressure and the width.
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Citations
Cites
Phase Transitions Induced by Nanoconfinement in Liquid Water
Giovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.050603 · Cited by 253
Giovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032811-112007 · Cited by 149
Cited by
Structure prediction drives materials discovery
Oganov, A. R., Pickard, C. J., Zhu, Q., & Needs, R. J. (2019) · Nature Reviews Materials · doi:10.1038/s41578-019-0101-8 · Cited by 717
Self-citationAb Initio Simulations of Water/Metal Interfaces
Groß, A., & Sakong, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00679 · Cited by 303
The first-principles phase diagram of monolayer nanoconfined water
Kapil, V., Schran, C., Zen, A., Chen, J., Pickard, C. J., & Michaelides, A. (2022) · Nature · doi:10.1038/s41586-022-05036-x · Cited by 268
Self-citationXiao, B., Li, Y.-C., Yu, X.-F., & Cheng, J.-B. (2016) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.6b12727 · Cited by 258
Metadata
- Authors
- Chen, J., Schusteritsch, G., Pickard, C. J., Salzmann, C. G., & Michaelides, A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2016-01-13
- Volume
- 116
- Issue
- 2
- Pages
- 025501-025501
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2260423940
- Cited by
- 217
- References
- 2
- FWCI
- 16.91
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Chen, J., Schusteritsch, G., Pickard, C. J., Salzmann, C. G., & Michaelides, A. (2016). Two Dimensional Ice from First Principles: Structures and Phase Transitions. Physical Review Letters. https://doi.org/10.1103/physrevlett.116.025501
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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