Double-layer ice from first principles

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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Cited by in corpus (5)

• Simulations of water nano-confined between corrugated planes
• Does twist angle affect the properties of water confined inside twisted bilayer graphene?
• Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries
• Variation of Critical Crystallization Pressure for the Formation of Square Ice in Graphene Nanocapillaries
• Correlation between 2D Square Ice and 3D Bulk Ice by Critical Crystallization Pressure