A folded ice monolayer
Literature Information
Ying Xu, Xiaoyu Xuan, Zhuhua Zhang, Wanlin Guo
A highly stable ice monolayer with folded structural motifs is predicted by means of a novel tiling method augmented with ab initio calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å−2, with a stronger energy preference at a lower water density. Its stability shown by ab initio molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.
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Physical Chemistry Chemical Physics

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