Structural and electronic properties of Na/Cu(111) at different coverages by first principles

Abstract

Nanostructures are presently enjoying an increasing interest in the field of materials science. In particular, importance is given to ordered monolayers prepared by deposition of atoms on a crystalline surface. The growth of these superlattices can be controlled so as to obtain an ordered structure by means of the lateral interaction of adatoms lying on the metal surface. The objective of our study is to investigate the structural and electronic properties using DFT total-energy calculations; we employ a jellium-like model to describe the substrate but we also take into account the presence of discrete surface states that are known to affect the lateral interaction. Our treatment of the substrate is based on the model proposed by E.V. Chulkov et al. [Surf. Sci. 437, 330 (1999)]; in this model one constructs a mono-dimensional potential so as to reproduce some important electronic properties of the metal surface, such as i) the energy gap in the projected bulk band-structure and ii) the energy position of surface states. We put into practice Chulkov potential implementing into an existing plane-waves code (ABINIT, URL http://www.abinit.org) an ionic potential, so as to obtain a self-consistent Kohn-Sham effective potential which corresponds to the Chulkov one. Using this effective potential in a fully three-dimensional code we are able to study the adsorption process and the interaction between adsorbates. We illustrate some details of our implementation of the Chulkov model and we present our results about the simple system of Na adatoms on a Cu(111) surface for different coverages. In particular, we compare electronic properties and adsorption energies with those obtained within a standard jellium model substrate and with those obtained for Na adsorption on a realistic Cu(111) surface.