Surface Structures and Dynamics

A Brief Description

We have combined the molecular dynamics technique and RSGF method to determine the structure and dynamics of the vicinal surface of Au, in particular Au(511). The equilibrium configuration of the Au(511) surface was deterermined 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 then examined using the real-space Green's-function method. 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.

Recent Publications in Surface Structures and Dynamics

  1. A. Kara, C.S. Jayanthi, S.Y. Wu and F. Ercolessi, A Local Analysis of the Relaxed and Reconstructed Au(511) Surface using the Method of Real Space Green's Function, Phys. Rev. Lett.,72 , 2223 (1994).
  2. A. Kara, C.S. Jayanthi, S.Y. Wu, and F. Ercolessi, Structure and Dynamics of the Reconstructed Au(511) Surface, Phys. Rev B, 51,17046 (1995).