Structure determination of molecular adsorbates on oxide surfaces using scanned-energy mode photoelectron diffraction

Abstract

Using N 1s scanned-energy mode photoelectron diffraction (PhD) combined with full multiple scattering simulations the local adsorption site of NO on NiO(100) has been determined. The molecule bonds through the N atom atop a surface layer N atom, while the N–O axis is tilted away from the surface normal by 59(+31/-17)°. The special problems presented by adsorbates on compound surfaces, for the direct inversion of PhD data to provide a first-order site determination, are discussed and some alternative schemes tested.