Ferroelectric hexagonal and rhombic monolayer ice phases

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,...

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Published inChemical science (Cambridge) Vol. 5; no. 5; pp. 1757 - 1764
Main Authors Zhao, Wen-Hui, Bai, Jaeil, Yuan, Lan-Feng, Yang, Jinlong, Zeng, Xiao Cheng
Format Journal Article
LanguageEnglish
Published 01.01.2014
Subjects
Ferroelectric materials
Ferroelectricity
Molecular dynamics
Molecular structure
Monolayers
Phases
Simulation
Walls
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Summary: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 4.8 super(2) monolayer ice and the high-density puckered rhombic monolayer ice (HD-pRMI). Stabilities of the structures are confirmed by ab initiocomputation. 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.
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ISSN:2041-6520
2041-6539
DOI:10.1039/c3sc53368a