Double-layer ice from first principles
Physical Review B
American Physical Society
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Chen, J., Schusteritsch, G., Pickard, C., Salzmann, C., & Michaelides, A. (2017). Double-layer ice from first principles. Physical Review B, 95 (9. 094121)https://doi.org/10.1103/PhysRevB.95.094121
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.
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. and C.J.P. are supported by the Royal Society through a Royal Society Wolfson Research Merit Award. C.J.P. and G.S. are also supported by EPSRC Grants No. EP/G007489/2 and No. EP/J010863/2. C.G.S is supported by the Royal Society (UF100144). We are also grateful to the London Centre for Nanotechnology and UCL Research Computing for computational resources and to the UKCP Consortium (EP/ F036884/1) for access to Archer.
External DOI: https://doi.org/10.1103/PhysRevB.95.094121
This record's URL: https://www.repository.cam.ac.uk/handle/1810/264459