Simulation of Au(100) reconstruction by use of the embedded-atom method

Abstract

The embedded-atom method of Daw and Baskes is used to calculate the reconstruction of the Au(100) surface. The state of minimum surface energy for a 5×5 unit cell is attained by adding five atoms to the surface layer, resulting in a 1×5 reconstruction giving a slightly buckled quasitriangular surface with 20% higher areal atomic density than the truncated surface. These results are compared with experiment and with the recent calculation of Ercolessi, Tosatti, and Parrinello. The experimental results and both calculations agree semiquantitatively.