Au (100) Surface Reconstruction

Abstract

We study the structure of the reconstructed Au (100) surface, using a phenomenological Hamiltonian, including a many-body force term (the "glue"), carefully optimized to account for a vast variety of properties of solid and liquid gold. The optimal atomic configuration of (100) slabs is obtained by a molecular-dynamics strategy. We find that the glue term drives the reconstruction into a denser, quasitriangular surface layer. By variation of cell size and atom number, the lowest-energy configuration is found to be roughly (1\ifmmode\times\else\texttimes\fi{}5), and more precisely (34\ifmmode\times\else\texttimes\fi{}5), close to (26\ifmmode\times\else\texttimes\fi{}48) suggested by experiment.