UHV transmission electron microscopy of Ir(001). II. Atomic positions of the (5 × 1) reconstructed surface from HREM and R-factor refinements

L. D. Marks*, P. Xu, D. N. Dunn

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

A partial solution of the atomic scale structure of the Ir(001)-(5 × 1) reconstructed surface is reported combining direct high resolution electron microscopy and R-factor analyses of transmission electron diffraction data. From the high resolution imaging, the structure can be uniquely identified as a hexagonal monolayer on the surface with at most small distortions. R-factor minimization of the near surface structure based upon 8-bit digitization of the diffraction data shows systematic differences for models using single and multiple layers, demonstrating the existence of sub-surface strain fields. Unfortunately, the intrinsic error of 8-bit digital data is too large for a full multilayer minimization. Fitting was also performed using sub-surface relaxations constrained to match analytical strain solutions. These models indicate a two-fold bridge registry of the surface hexagonal layer with a three-fold hollow registry of the sub-surface atoms with respect to the surface layer and small sub-surface relaxations. The data reduction is quantitative with a 20-30% coverage, in agreement with experimental imaging data, and the accuracy of the atomic positions is about ±0.005 nm.

Original languageEnglish (US)
Pages (from-to)322-332
Number of pages11
JournalSurface Science
Volume294
Issue number3
DOIs
StatePublished - Sep 10 1993

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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