J. Phys.: Condens. Matter 14 (2 December 2002) 12353-12365

Deep-going reconstruction of Ir(100)-5 × 1

A Schmidt, W Meier, L Hammer and K Heinz
Lehrstuhl für Festkörperphysik, Universität Erlangen-Nürnberg, Staudtstr. 7, D-91058 Erlangen, Germany

E-mail: kheinz@fkp.physik.uni-erlangen.de

Received 26 September 2002
Published 15 November 2002

Abstract. We present a new investigation of the metastable 1 × 1 and reconstructed 5 × 1 phases of Ir(100) using quantitative low-energy electron diffraction and scanning tunnelling microscopy. It is shown that the 5 × 1 reconstruction of Ir(100) extends up to the fourth layer into the surface. This structural information is retrieved by the use of electron energies up to 600 eV which simultaneously provides an unusually broad database of more than 10.000 eV. Together with an excellent quality of the theory–experiment fit equivalent to an R-factor of RP = 0.144 this allows for rather small error limits of the as many as 17 structural parameters describing the four-layer reconstructed surface. Similar features hold for the 1 × 1 phase which is analysed in parallel. In addition, we present a systematic investigation of the influence of the electron energy range applied and of the allowed depth of reconstruction on the accuracy of the analysis. It appears that for the case of Ir(100)-5 × 1 the structural parameters describing the top two layers are largely independent from the consideration of the reconstruction of deeper layers.