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Two Dimensional Ice from First Principles: Structures and Phase Transitions

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. Green open access

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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.

Type: Article
Title: Two Dimensional Ice from First Principles: Structures and Phase Transitions
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.116.025501
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.116.025501
Language: English
Additional information: This article is available under the terms of the 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. Published by the American Physical Society
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/1474313
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