EPITAXY IN A LATTICE MIS-MATCHED INTERFACE

We have developed a method of calculating the epitaxial energy for the systems with addictive/nonaddictive potentials. This method is applie d to fcc(111)/bcc(110) system and Au (001) surface reconstruction. We find that five different epitaxial modes of the fcc(111)/bcc(110) syst ems may be observable in an experiment. The topmost layer of the Au(00 1) surface is reconstructed to a contracted hexagonal face. The contra ction ratio with respect to the unreconstructed Au(111)surface is abou t 3.5%. For the first time in the literature, we predict theoretically that the in-plane epitaxial orientation of the reconstructed layer is 0 degrees and 0.7 degrees depending on the cluster size. The hexagona l layer is slightly distorted and buckled. These findings are in very good agreement with experiental results.