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Extended Data Fig. 4 | DFT-calculated formation energies of different edges
of the 2D 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.