Chen, J; Schusteritsch, G; Pickard, CJ; Salzmann, CG; Michaelides, A; (2016) Two Dimensional Ice from First Principles: Structures and Phase Transitions. Physical Review Letters , 116 (2) , Article 025501. 10.1103/PhysRevLett.116.025501.

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Abstract

© 2016 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the http://creativecommons.org/licenses/by/3.0/ Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. 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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