Ferroelectric hexagonal and rhombic monolayer ice phases

Wen Hui Zhao, Jaeil Bai, Lan Feng Yuan, Jinlong Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

52 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)1757-1764
Number of pages8
JournalChemical Science
Volume5
Issue number5
DOIs
StatePublished - May 1 2014

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Ice
Ferroelectric materials
Monolayers
Water
Molecular dynamics
Electric fields
Computer simulation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Ferroelectric hexagonal and rhombic monolayer ice phases. / Zhao, Wen Hui; Bai, Jaeil; Yuan, Lan Feng; Yang, Jinlong; Zeng, Xiao Cheng.

In: Chemical Science, Vol. 5, No. 5, 01.05.2014, p. 1757-1764.

Research output: Contribution to journalArticle

Zhao, WH, Bai, J, Yuan, LF, Yang, J & Zeng, XC 2014, 'Ferroelectric hexagonal and rhombic monolayer ice phases', Chemical Science, vol. 5, no. 5, pp. 1757-1764. https://doi.org/10.1039/c3sc53368a
Zhao, Wen Hui ; Bai, Jaeil ; Yuan, Lan Feng ; Yang, Jinlong ; Zeng, Xiao Cheng. / Ferroelectric hexagonal and rhombic monolayer ice phases. In: Chemical Science. 2014 ; Vol. 5, No. 5. pp. 1757-1764.
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