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arXiv · 1703.03670

Double-layer ice from first principles

Ji Chen·Georg Schusteritsch·Chris J. Pickard·Christoph G. Salzmann·Angelos Michaelides
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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 nano-confinement. 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.

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Ji Chen, Georg Schusteritsch, Chris J. Pickard, Christoph G. Salzmann, Angelos Michaelides. 2017-03-10. Double-layer ice from first principles. https://doi.org/10.1103/physrevb.95.094121

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