Surface-embedded-atom model of the potential-induced lifting of the reconstruction of Au(1 0 0)

We apply a recently developed model for the energetics of the metal–electrolyte interface, based on the surface-embedded-atom model (SEAM), to the lifting of the quasihexagonal reconstruction of Au(1 0 0). We calculate the surface tensions of the 1×1 and reconstructed phases as functions of the electrode surface potential. The SEAM predicts a lifting of the reconstruction with positive surface charge with the transition occurring 0.17 V positive of the PZC of the reconstructed phase. This is consistent with experimental observations of the lifting of the reconstruction 0.2–0.3 V positive of the PZC for electrolytes with the most weakly adsorbed anions. We find that the reduction of the excess surface stress with increasing voltage is an important factor in lifting the reconstruction. These results indicate that surface charge effects alone can bring about the lifting of the reconstruction.