Extended Data Fig. 4: DFT-calculated formation energies of different edges of the 2D ice.
From: Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice
a–e,Top view of the top layer of bulk (a), zigzag (ZZ)-edged (b, c), and armchair (AC)-edged (d, e) 2D ices on a Au(111) substrate. The three different zigzag and armchair edge type are denoted in a by solid and dashed poly lines, respectively. The fixed edges during the structural relaxation are marked in orange. The bottom ice layer is hidden, to highlight the structure of the top layer. Image sizes: 6.52 nm × 2.17 nm (a), 2.00 nm × 2.61 nm (b, c), and 1.73 nm × 2.61 nm (d, e). Lateral size of the supercell used in the DFT calculations: 2.00 nm × 3.46 nm (b, c) and 1.73 nm × 3.50 nm (d, e). f, The relative formation energy (ΔEf) of the different edge types. See Methods for details.
