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Double-layer ice from first principles

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Chen, J 
Schusteritsch, G 
Pickard, CJ 
Salzmann, CG 
Michaelides, Angelos  ORCID logo


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.



cond-mat.mtrl-sci, cond-mat.mtrl-sci

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Physical Review B

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American Physical Society
Engineering and Physical Sciences Research Council (EP/J010863/2)
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.