The Shockley-type surface state on Ar covered Au(111): High resolution photoemission results and the description by slab-layer DFT calculations

We present a combined experimental (angle resolved photoemission: ARUPS) and theoretical study of the Shockley-type surface state in the L-gap of the (111)-face of Au covered with one monolayer of Ar. As known also from other systems consisting of rare-gas monolayers on noble metal (111) surfaces, the adsorbed rare-gas shifts the Shockley-state towards the Fermi level and increases the spin-orbit splitting, whereas the effective band mass remains unchanged. We analyze the observed changes by a comparison with ab initio slab-layer calculations based on the density functional theory (DFT), both within the local density approximation (LDA) and the generalized gradient approximation (GGA). Although the attractive van der Waals interaction between rare-gas and substrate is not properly considered in DFT there are considerable hybridization effects which allow to describe such weakly bound adsorbates quantitatively. We show to what extent the various DFT calculations correspond to the experimental results. Furthermore, we discuss the importance of lattice relaxation and the exact absorption position into the calculations. (c) 2007 Elsevier B.V. All rights reserved.