A LEED crystallographic investigation of a surface structure designated Zr(0001)-(1×1)-N

Abstract

A multiple-scattering analysis of LEED intensities has been made for the Zr(0001)-(1×1)-N surface structure. A moderate level of correspondence between experimental and calculated I(E) curves is reached for models in which N atoms occupy octahedral holes between the first and second metal layers as reported by Shih et al. for the analogous structure on titanium. The LEED determined ZrN bond distance is 2.27 Å for the single underlayer model, although the double underlayer model gives almost as good an account of the experimental intensities.