Ferroelectric hexagonal and rhombic monolayer ice phases

Zhao, Wen; Bai, Jaeil; Li, Yuan; Yang, Jinlong; Zeng, Xiao Cheng

doi:10.1039/c3sc53368a

Cited by 101 publications

(132 citation statements)

References 52 publications

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“…1(d). Interestingly, the net dipole is zero and the system is non-ferroelectric which is in agreement with ab-initio results 5 and is in disagreement with the TIP5P model prediction 19 . We were able to deform the H-bonding orientations using an in-plane electric field of about 1 V/Å (see Fig.…”

supporting

confidence: 76%

“…Therefore the ground state configuration of water either at zero temperature or high pressures strongly depends on the experimental procedure and details. This might be the reason for the observation of several different structures as reported by different groups for confined ice using various methods 5,8,19 . The large degree of freedom for the hydrogen bond strength and its orientation give the possibility to have several ice structures, either when the system is subjected to high pressure or is kept close to zero temperatures.…”

mentioning

confidence: 99%

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AA-stacked bilayer square ice between graphene layers

2015

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Water confined between two layers with separation of a few Angstrom forms layered twodimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between graphene layers which is non-polar and non-ferroelectric. Two layers of water are found to crystallize into a square lattice close to the experimental found AA-stacking [G. AlgaraSiller et al. Nature 519, 443445 (2015)]. Each layer has a net dipole moment which are in opposite direction. Bilayer ice is also non-polar and non-ferroelectric. For three layer ice we found that each layer has a crystal structure similar to monolayer ice.

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supporting

confidence: 76%

mentioning

confidence: 99%

AA-stacked bilayer square ice between graphene layers

2015

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“…2 , many studies have been done on confined water under high pressures (see 9,25,26,29 and reference there in). However the observation of square ice was challenged later 7 .…”

Section: Discussionmentioning

confidence: 99%

Reversible structural transition in nanoconfined ice

et al. 2017

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The report on square ice sandwiched between two graphene layers by Algara-Silleret et al. [Nature 519, 443 (2015)] has generated a large interest in this system. Applying high lateral pressure on nanoconfined water we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H=6, 7Å. It was also found that three layers of a denser phase of ice with smaller lattice constant is formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H=8, 9Å. The lattice constant (2.5Å-2.6Å) in both transitions is found to be smaller than those typically for the known phases of ice and water, i.e. 2.8Å. We validate these results using ab-initio calculations and found good agreement between ab-initio O-O distance and those obtained from classical MD simulations. The reversibility of the mentioned transitions are confirmed by decompressing the systems.

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“…hexagonal and flat/rippled rhombic phases were found to be ferroelectric by Zhao et al 5 . This ordered phase has a net dipole.…”

Section: Introductionmentioning

confidence: 99%

Electric-field-induced structural changes in water confined between two graphene layers

2016

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An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The latter effect is profoundly enhanced, if the field is applied along the nanochannel. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct-ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: reversing the electric field does not restore the system to the non-polar initial state, instead a residual dipole moment remains in the system. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.

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Ferroelectric hexagonal and rhombic monolayer ice phases

Cited by 101 publications

References 52 publications

AA-stacked bilayer square ice between graphene layers

AA-stacked bilayer square ice between graphene layers

Reversible structural transition in nanoconfined ice

Electric-field-induced structural changes in water confined between two graphene layers

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