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.
Cite
@article{arxiv.1703.03670,
title = {Double-layer ice from first principles},
author = {Ji Chen and Georg Schusteritsch and Chris J. Pickard and Christoph G. Salzmann and Angelos Michaelides},
journal= {arXiv preprint arXiv:1703.03670},
year = {2017}
}