Structure and dynamics of the reconstructed Au(511) surface

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Abstract
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.