Atomic geometry of the low‐index surfaces of ZnO: LEED analysis

Abstract

Low‐energy‐electron‐diffraction (LEED) intensities have been measured for the (0001), (0001̄), (101̄0), and (112̄0) faces of ZnO and analyzed using a dynamical multiple‐scattering model of the diffraction process. Atomic and ionic overlapping charge density models are used to construct the electron–ion‐core potential. Comparison of the calculated and observed LEED intensities suggests that the Zn ions on the (0001) face may exhibit a contracted outermost layer spacing (Δa?0.2 Å) but that the ionic positions on the electrically neutral (101̄0) and (112̄0) faces are undistorted, to within 0.1 Å, from their values in bulk ZnO.