Atomic origins of Si 2p and Au 4f surface core-level shifts on Au/Si(111)-(5 x 2)

Abstract

We have performed density functional theory calculations to investigate the core-level shifts on the Au/Si(111)-(5 x 2) surface. The employed structural model, which was recently proposed as containing seven Au atoms per (5 x 2) unit cell [Phys. Rev. Lett. 113, 086101 (2014)], is found to well reproduce the Si 2p and Au 4f surface core-level shifts reported by previous x-ray photoelectron spectroscopy studies, thereby clarifying their atomic origins.