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Double-layer ice from first principles

Chen, J; Schusteritsch, G; Pickard, CJ; Salzmann, CG; Michaelides, A; (2017) Double-layer ice from first principles. Physical Review B , 95 (9) , Article 094121. 10.1103/PhysRevB.95.094121. Green open access

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Abstract

The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing interest in confined two-dimensional ice. Here we report a systematic density functional theory study of double-layer ice in nanoconfinement. A phase diagram as a function of confinement width and lateral pressure is presented. Included in the phase diagram are honeycomb hexagonal, square-tube, hexagonal-close-packed, and buckled-rhombic structures. However, contrary to experimental observations, square structures do not feature: our most stable double-layer square structure is predicted to be metastable. This study provides general insight into the phase transitions of double-layer confined ice and a fresh theoretical perspective on the stability of square ice in graphene nanocapillary experiments.

Type: Article
Title: Double-layer ice from first principles
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.95.094121
Publisher version: http://doi.org/10.1103/PhysRevB.95.094121
Language: English
Additional information: © 2017 American Physical Society. This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, CONFINED WATER, SQUARE ICE, MONOLAYER ICE, BILAYER ICE, GRAPHENE, PHASES, TEMPERATURE, LIQUID, POLYMORPHISM, PRESSURE
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/1545859
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