The three configurations of CO * on Pt(111) obtained from the global minimum (global min) and the two simplistic models with initial atop site binding (atop-NN) and with initial fcc hollow site binding (fcc-NN) are presented in Figure . The configurations are in roughly equidistant arrangements, consistent with predictions from the previously reported CO * adlayer structures on transition metals . This agreement implies that our global minima model is physically sound. The global minimum adlayer model computed the lowest energy configuration for the entire range of coverages by discovering a total of 382 unique different configurations. The most stable binding site of CO from the global minima model is in the hollow site, whereas experiments show that CO favors adsorption on atop sites. This discrepancy from DFT calculations is well-known and it requires higher-level of theory calculations to predict the correct adsorption site .