Atomic and electronic structure of vicinal Ag(977) surface

Abstract

We conducted a detailed experimental investigation of the Ag(977) vicinal surface, a high Miller index surface derived from the (111) surface. The sample surface was prepared using standard methodology and its quality was examined by x-ray photoelectron spectroscopy, low energy electron diffraction (LEED) and scanning tunneling microscopy. I(V)-LEED analysis was used to determine the surface structure focusing the intricate relaxation dynamics expected for this surface. Our LEED analysis revealed an inward relaxation for the step chain (SC) atoms, whereas the corner atoms (CC) relaxed outwards. To gain more information on the obtained relaxations, we also performed density functional theory (DFT) calculations for the constructed structural model. Through charge distribution analysis, we found out that the step atoms interact weakly with their adjacent counterparts, resulting in terrace atoms presenting electronic environment similar to those found on flat surfaces. Furthermore, we conducted angle-resolved photoemission spectroscopy (ARPES) measurements to map the electronic structure of the surface. The DFT calculations and ARPES results have shown that the electronic bands observed arise from the hybridization between bulk and surface electronic states.

Keywords: DFT calculations; LEED analysis; band structure; charge redistribution; structural determination; vicinal surfaces.