Ferroelectric hexagonal and rhombic monolayer ice phases

Authors

Wen-Hui Zhao, University of Science and Technology of China
Jaeil Bai, University of Nebraska-Lincoln
Lan-Feng YuanFollow
Jinlong Yang, University of Science and Technology of China
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

2014

Citation

Chem. Sci., 2014, 5, 1757; DOI: 10.1039/c3sc53368a

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.