Geometry and Electronic Structure of Cl on the Cu {001} Surface

Abstract

The atomic geometry of $\mathrm{Cu}\mathrm{}\left\{001\right\}c(2\mathrm{}\times 2)$-Cl has been determined by surface extended x-ray-absorption fine structure to consist of a simple Cl overlayer in fourfold Cu hollows with a (2.37 ± 0.02)-Å bond length. With use of this geometry, self-consistent electronic structure calculations were performed and compared with angle-resolved photoemission data, giving excellent agreement for the position and dispersion of several Cl-induced surface states and resonances. These results have resolved previously reported discrepancies for the $\mathrm{Ag}\mathrm{}\left\{001\right\}c(2\mathrm{}\times 2)$-Cl system.