Fig. 1: The spontaneous formation of TBI in graphene nanocapillaries.
From: Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials
A Top view of the TBI at θ = 21.8° (upper left panel); dimensionless moiré potential contour plot with unit cell highlighted by black dashed lines. (upper right panel). The dimensionless moiré potentials were generated by superimposing the cosine-modulated interlayer interactions of two rotationally misaligned ice lattices; and top views of the upper (lower left panel) and lower (lower right panel) ice layers. Blue and red spheres represent oxygen atoms in the upper and lower layers, respectively. Hydrogen atoms are omitted for clarity. B Potential energy versus time in the MD simulation (blue curve) and full-width at half-maximum (FWHM) of the oxygen arrangement peak in the 21.8° TBI (red curve). Inset: Snapshot of the system from the MD simulation. C Spatial distribution of oxygen atoms in the upper (red) and lower (blue) layers in the 21.8° TBI. D Top view of the TBI at θ = 27.8° (upper left panel); dimensionless moiré potential contour plot with unit cell highlighted by black dashed lines. (upper right panel); and top views of the upper (lower left panel) and lower (lower right panel) layers. Blue and red spheres represent oxygen atoms in the upper and lower layers, respectively. Hydrogen atoms are omitted for clarity. E Potential energy versus time in the MD simulation (blue curve) and FWHM of the oxygen arrangement peak in the 27.8° TBI (red curve). Inset: Snapshot of the system from the MD simulation. F Spatial distribution of oxygen atoms in the upper (red) and lower (blue) layers in the 27.8° TBI.
