AA-stacked bilayer square ice between graphene layers?

S. Fernandez Mario; M. Neek-Amal; F. M. Peeters

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arXiv · 1509.08242

AA-stacked bilayer square ice between graphene layers?

S. Fernandez Mario·M. Neek-Amal·F. M. Peeters

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Abstract

Water confined between two layers with separation of a few Angstrom forms layered two- dimensional 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. Algara- Siller 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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S. Fernandez Mario, M. Neek-Amal, F. M. Peeters. 2015-09-28. AA-stacked bilayer square ice between graphene layers?. https://arxiv.org/abs/1509.08242

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