Adatoms were built in continuing fcc patterns on the symmetric three-layer Au(111) and Cu(111) slabs developed by Tuca and Paci. Periodic boundary conditions were used, with simulation cells of dimensions x = y = 2.1 nm for Au, and 1.8 nm for Cu. A vacuum space of 7 nm was added above the lattice in order to separate image slabs in the z direction. Cell sizes were large enough so that intermolecular interactions between neighbouring images of the adsorbates were negligible. Each layer had 56 atoms (168 atoms in total in each basal surface). Pristine substrates were then functionalized with one to four adatoms. Initial locations for the adatoms were approximately centered above the surface, but occupying positions along the regular surface lattice, in nearest-neighbor configurations. Figure presents the optimized structures of the surfaces. Surfaces with one to three adatoms present in-plane inversion symmetry and do not have the ability to promote chiral recognition [see Figure ]. For the three-and four-adatom substrates, we chose zig-zag geometries instead of the high-symmetry triangle and rhombus geometries to provide broader support for the extended molecular backbone. Moreover, the zig-zag four-adatom substrate is chiral and provides an opportunity to examine the chirality implications of deposition on this type of substrate [Figure . Atoms in the bottom-most layer were constrained to the optimized geometry of the bulk crystal structure, whereas the top two layers of atoms, as well as the adatoms, were allowed to reorganize.