Optimal strictly localized basis sets for noble metal surfaces

Abstract

The properties of the (111) surfaces of Cu, Ag, and Au are evaluated using a first-principles approach with strictly localized basis sets. These surfaces present metallic and extended properties that are a priori difficult to describe with a local-basis approach. We explore methodologies to enhance the basis sets of the surface atoms in order to accurately describe surface properties such as surface energies, surface states, and work functions. In this way, the advantages of local-basis computations (namely, efficiency, optimum size scaling, and a natural description of bonding in real space) can be retained, while keeping the accuracy in the description of the properties of the surface at a very good level.