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.
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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 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 |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1545859 |
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