The temperature-dependent phase behaviour of the reconstructed Au(100) surface was studied using a molecular-dynamics simulation based upon a well-tested many-body force scheme. A first theoretical description was presented of the 3 distinct surface structural phases identified by X-ray-scattering measurements. The calculation predicted critical temperatures, for the rotational and surface-disordering transitions, which were in good agreement with experimental results, and shed light on the nature of those phases.

Phases of the Au(100) Surface Reconstruction. X.Q.Wang: Physical Review Letters, 1991, 67, 3547-50