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In order to prepare the hexagonal ice nanocrystals, orthorhombic supercells were built by replicating ice unit cells by translation nx, ny, nz times in the x, y, z directions. 9600 waters: 15 - 10 - 8; 6144 waters: 12 - 8 - 8; 2592 waters: 9 - 6 - 6; 768 waters: 6 - 4 - 4. The size of the initial replicated unit cell is 4.44, 7.70, and 7.26 Å in x, y, and z directions. In order to produce regular hexagonal shapes, the ratio between the translation vectors was kept at nx: ny = 3:2. Once the orthorhombic supercell has been built, the two corners of the cell are moved to the opposite sides of the crystal to make an ice cluster with hexagonal platelet structure. With zero dipole moment for the initial orthorhombic supercell, Rahman and Stillingers algorithm can ensure that the dipole moment of the generated structure remains zero. (61) All the ice nanoclusters examined here have proton disordered interiors and proton ordered surfaces.
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