Electronic structure of reconstructed Au(111) studied with density functional theory

摘要

The interplay between the electronic structure and reconstruction of the geometry on a surface is an intriguing and exciting investigation. One classic example that has been one of the first systems to be identified using the angularly resolved photo-emission spectroscopy and scanning tunnelling microscopy is the Herringbone reconstruction on the Au(111) surface. Here, we report on the results derived from electronic structure calculations employing the density functional theory to investigate both the atomistic geometry and the electronic states near the Fermi energy, in particular the Shockley surface state. We find that despite the reconstruction of the electronic structure at the surface, it is actually relatively little modified from its unreconstructed counterpart. We further discuss the consequences in systems of weakly adsorbed species on this surface. (C) 2015 Elsevier B.V. All rights reserved.