Hydrogen-induced reconstruction: Analysis of the Ni{110}(1 × 2)-H structure

Abstract

New experiments and dynamical theory calculations have been applied to a determination of the Ni{110}(1 × 2)-H structure by low energy electron diffraction. The analysis is based on 10 distinct diffracted beam intensity-energy spectra and includes assessment by the Pendry R-factor. In addition, however, we have sought to obtain an approximate fit of the relative diffracted beam intensities, as an important feature of the reconstruction experimentally is very intense fractional order beams. This added criterion, coupled with the effects of the adsorbed hydrogen atoms in electron scattering, causes us to reject the previously proposed row-pairing model of the metal surface reconstruction. Substantially improved agreement between experiment and theory is found for a missing row reconstruction model. Some of the implications of this conclusion are discussed.