The surface reconstructions of the (100) crystal faces of iridium, platinum and gold. II. Structural determination by LEED intensity analysis

M. A. Van Hove*, R. J. Koestner, P. C. Stair, J. P. Bibérian, L. L. Kesmodel, I. Bartoš, G. A. Somorjai

*Corresponding author for this work

Research output: Contribution to journalArticle

195 Citations (Scopus)

Abstract

The investigation, in a companion paper, of the reconstructions of the Ir(100), Pt(100), and Au(100) crystal surfaces is completed here with an extensive analysis of low energy electron diffraction (LEED) intensities, using dynamical (multiple scattering) calculations. It is found that a hexagonal rearrangement of the top monolayer is a likely explanation of the surface reconstruction. At least for Ir and Pt (no calculations were made for Au), this hexagonal layer would have a registry involving bridge sites on the next square unit cell metal layer and it is contracted and buckled. Bond length contractions parallel and perpendicular to the surface occur; the Pt top layer is rotated by a small angle (0.7°) with respect to the substrate. A second model that cannot be ruled out by the LEED analysis, but disagrees with ion-scattering data, involves shifted close-packed rows of top-layer atoms and requires domain structures in the case of Pt and Au. Charge-density-wave and missing-row models are ruled out by our structure analysis. A correlation is found between the occurrence of surface reconstructions on metals and a small ratio of their Debye temperature to their melting point. This correlation singles out mainly the 5d metals as having a propensity to surface reconstruction. The effects of adsorbates on the reconstructions are also discussed.

Original languageEnglish (US)
Pages (from-to)218-238
Number of pages21
JournalSurface Science
Volume103
Issue number1
DOIs
StatePublished - Feb 1 1981

Fingerprint

Iridium
Surface reconstruction
Low energy electron diffraction
iridium
Platinum
Gold
platinum
electron diffraction
Metals
gold
Crystals
Reconstruction (structural)
crystals
Charge density waves
Debye temperature
Multiple scattering
Bond length
Adsorbates
Melting point
energy

ASJC Scopus subject areas

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

Cite this

Van Hove, M. A. ; Koestner, R. J. ; Stair, P. C. ; Bibérian, J. P. ; Kesmodel, L. L. ; Bartoš, I. ; Somorjai, G. A. / The surface reconstructions of the (100) crystal faces of iridium, platinum and gold. II. Structural determination by LEED intensity analysis. In: Surface Science. 1981 ; Vol. 103, No. 1. pp. 218-238.
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The surface reconstructions of the (100) crystal faces of iridium, platinum and gold. II. Structural determination by LEED intensity analysis. / Van Hove, M. A.; Koestner, R. J.; Stair, P. C.; Bibérian, J. P.; Kesmodel, L. L.; Bartoš, I.; Somorjai, G. A.

In: Surface Science, Vol. 103, No. 1, 01.02.1981, p. 218-238.

Research output: Contribution to journalArticle

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T1 - The surface reconstructions of the (100) crystal faces of iridium, platinum and gold. II. Structural determination by LEED intensity analysis

AU - Van Hove, M. A.

AU - Koestner, R. J.

AU - Stair, P. C.

AU - Bibérian, J. P.

AU - Kesmodel, L. L.

AU - Bartoš, I.

AU - Somorjai, G. A.

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N2 - The investigation, in a companion paper, of the reconstructions of the Ir(100), Pt(100), and Au(100) crystal surfaces is completed here with an extensive analysis of low energy electron diffraction (LEED) intensities, using dynamical (multiple scattering) calculations. It is found that a hexagonal rearrangement of the top monolayer is a likely explanation of the surface reconstruction. At least for Ir and Pt (no calculations were made for Au), this hexagonal layer would have a registry involving bridge sites on the next square unit cell metal layer and it is contracted and buckled. Bond length contractions parallel and perpendicular to the surface occur; the Pt top layer is rotated by a small angle (0.7°) with respect to the substrate. A second model that cannot be ruled out by the LEED analysis, but disagrees with ion-scattering data, involves shifted close-packed rows of top-layer atoms and requires domain structures in the case of Pt and Au. Charge-density-wave and missing-row models are ruled out by our structure analysis. A correlation is found between the occurrence of surface reconstructions on metals and a small ratio of their Debye temperature to their melting point. This correlation singles out mainly the 5d metals as having a propensity to surface reconstruction. The effects of adsorbates on the reconstructions are also discussed.

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