LEED crystallographic studies of the (311) surface of nickel: I. Structural analysis

An intensity analysis with low-energy electron diffraction is reported for the stepped (311) surface of nickel. Intensity versus energy curves were measured for 14 diffracted beams at normal incidence, and comparisons made with I(E) curves calculated with the layer-doubling method. The latter showed some numerical instabilities at particular energies and topmost spacings. Evidence is presented for detecting such problems by plotting, at fixed energy, emergent beam intensities as a function of topmost spacing. Calculated and experimental intensity curves were assessed with reliability indices proposed both by Zanazzi and Jona and by Pendry. Good correspondences were obtained with an unreconstructed surface model in which the topmost spacing is contracted by about 14% from the bulk value.