“…In the current work, using a 9AL slab has allowed a systematic, detailed and computationally viable study of the coverage and arrangement of adsorbates. The shrinking factors [8,8], [4,8], [4,8], [2,8], [8,4], and [4,4] were adopted along the two periodic directions for 1 × 1, 2 × 1, 3 × 1, 4 × 1, 1 × 2, and 2 × 2 surface unit cells, respectively, in order to ensure consistent k-space sampling. The self-consistent field procedure was converged up to a tolerance in the total energy of E = 1 × 10 −7 E h per unit cell.…”