This paper is concerned with a detailed study of the structural and vibrational properties of the reconstructed Au(511) surface. The equilibrium configuration of the surface was determined using the glue many-body potential and molecular-dynamics-based annealing and quenching techniques. The Au(511) surface is found to exhibit a displacive reconstruction with a quasitriangular arrangement which is similar to the reconstruction found on Au(100). The vibrational dynamics of the relaxed and reconstructed Au(511) surface was studied using the real-space Green’s-function method which allows a local analysis of the vibrational modes. This study revealed a pair of edge-localized modes outside the main band and a gap mode associated with the ridge chains of the (100)-oriented terrace. The low-frequency modes were found to have been shifted en masse toward lower frequencies compared to the bulk.

• Received 10 March 1995

DOI:https://doi.org/10.1103/PhysRevB.51.17046