Determinants of surface atomic geometry: The CuCl(110) test case

Abstract

The atomic geometry of the CuCl(110)-(1\ifmmode\times\else\texttimes\fi{}1) surface is determined by dynamical analysis of low-energy electron-diffraction intensities. This surface undergoes a relaxation characterized by a \ensuremath{\sim}30\ifmmode^\circ\else\textdegree\fi{} Cu-Cl surface bond rotation, a 0.15 \AA{} contraction of the top-to-second layer distance, and a 0.4 \AA{} horizontal displacement of Cl relative to Cu. The relaxation is consistent with the ``universal'' structure deduced from the analysis of cleavage surface of tetrahedrally coordinated III-V and II-VI compounds, thereby revealing that this featuare of the structure does not depend significntly on the ionicity of the compound.