“…The binding energy difference for Cu, Ag, and Au at the stable and metastable adsorption sites in both FHUC and UHUC is listed in Table I to compare with the experimental values. The somewhat stronger binding in the FHUC is consistent with the preferential occupation of Ag, Au, and Cu in the FHUC at thermal equilibrium as observed in our experiment and also in other adsorbate systems [5,20,21]. The above conclusion can be directly compared to a recent first principles study by Cho and Kaxiras [18,19] for K, Mg, Ga, Si, and Ge, using a (4 4) supercell rather than a full (7 7) cell.…”