A folded ice monolayer

文献情報

出版日 2020-08-19

DOI 10.1039/D0CP03112G

インパクトファクター 3.676

著者

Ying Xu, Xiaoyu Xuan, Zhuhua Zhang, Wanlin Guo

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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