Figure 8.

(a) Illustration of the procedure to construct an OD-Cu model with an NN-MD simulation. (b) Proportions of different surface structures of the OD-Cu model. Reprinted from ref (181) under a Creative Commons CC BY License. (c) Snapshots from the MC simulation of a large (211) surface slab model with solvent, containing in total ∼6500 atoms. (left) Initial truncated-bulk structure. (center) The same structure of water including the hydration shell of water molecules. (right) The optimized composition after 200 MC steps. Reprinted with permission from ref (182). Copyright 2014 American Chemical Society.