Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study

Abstract

In this paper we present a combined low-energy electron diffraction (LEED) and a DFT study of the Au(110)c(2 × 2)–Sb surface in order to determine its atomic structure. The DFT calculations, using both LDA and GGA approaches, have indicated that the adsorption of antimony atoms on the Au(110) surface hollow sites is energetically more favored as compared with other possible adsorption sites. The LEED analysis also showed a Sb-overlayer termination with the Sb atoms segregating to the hollow sites instead of forming an Au–Sb surface alloy. This overlayer results to be contracted of about 0.16 Å with the first gold layer presenting a small expansion (0.04 Å) with respect to the Au bulk interlayers distance. The agreement between the LEED and DFT results is very good