2D ice from first principles: structures and phase transitions
Salzmann, Christoph G
Physical Review Letters
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Chen, J., Schusteritsch, G., Pickard, C., Salzmann, C. G., & Michaelides, A. (2016). 2D ice from first principles: structures and phase transitions. Physical Review Letters, 116 (025501)https://doi.org/10.1103/PhysRevLett.116.025501
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.
J. C. and A. M. are supported by the European Research Council under the European Union’s Seventh Framework Programme (FP/2007–2013)/ERC Grant Agreement No. 616121 (HeteroIce project). A. M is also supported by the Royal Society through a Royal Society Wolfson Research Merit Award. C. J. P. and G. S. are supported by EPSRC Grants No. EP/G007489/2 and No. EP/J010863/2. C. G. S. is supported by the Royal Society (Grant No. UF100144). We are also grateful to the London Centre for Nanotechnology for their computational resources, UCL Research Computing, and to the UKCP consortium (Grant No. EP/F036884/1) for access to Archer.
External DOI: https://doi.org/10.1103/PhysRevLett.116.025501
This record's URL: https://www.repository.cam.ac.uk/handle/1810/253288
Attribution 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by/2.0/uk/
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