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Issue 5, 2014
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Ferroelectric hexagonal and rhombic monolayer ice phases

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Abstract

Two new phases of water, the mid-density hexagonal monolayer ice and the high-density flat rhombic monolayer ice, are observed in our molecular dynamics simulations of monolayer water confined between two smooth hydrophobic walls. These are in addition to the two monolayer ices reported previously, namely, the low-density 4·82 monolayer ice and the high-density puckered rhombic monolayer ice (HD-pRMI). Stabilities of the structures are confirmed by ab initio computation. Importantly, both new phases and the HD-pRMI are predicted to be ferroelectric. An in-plane external electric field can further stabilize these ferroelectric monolayer ices.

Graphical abstract: Ferroelectric hexagonal and rhombic monolayer ice phases

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Publication details

The article was received on 09 Dec 2013, accepted on 06 Jan 2014 and first published on 07 Jan 2014


Article type: Edge Article
DOI: 10.1039/C3SC53368A
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Citation: Chem. Sci., 2014,5, 1757-1764
  • Open access: Creative Commons BY-NC license
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    Ferroelectric hexagonal and rhombic monolayer ice phases

    W. Zhao, J. Bai, L. Yuan, J. Yang and X. C. Zeng, Chem. Sci., 2014, 5, 1757
    DOI: 10.1039/C3SC53368A

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