Figure 5.
Reconstruction of pristine nanomaterial surfaces in the presence of water using reactive molecular dynamics simulations. The images on the left show a top-down view of the surface after equilibration in vacuum, while the images on the right show the same surfaces after 1 ns of reactive molecular dynamics in contact with water. The images on the right are side views of a select portion of the surface, revealing the bonding topology of the chemical modifications. The location of the aqueous phase above the surface is indicated. (A) The ZnO{1010} surface becomes almost completely populated by zinc hydroxides. (B) The B4C{1011} surface forms boronic acid groups as well as borane moieties. (C) The Cu{111} surface accumulates some chemisorbed water molecules, but many under-coordinated Cu atoms remain exposed.