The Stability of the Low Temperature Surface Reconstruction in Au(111)

We have performed computer simulation studies on the 22×v3 surface reconstruction of Au(111). This reconstruction involves a uniaxial contraction of the top monolayer corresponding to a surface strain of about 4.3% and has been observed to be the stable structure for clean surfaces at low temperatures. A continuum model yields a stability criterion that depends on the knowledge of a small number of measurable physical quantities: surface stress f, surface free energy γ, lattice parameter a 0 and shear modulus ώ. The simulations using EAM potentials accurately reproduce many observed features of the reconstruction and tend to support the continuum model and the resulting stability criterion.