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Chemisorption geometry of hydrogen on Ni(111): Order and disorder

J. Chem. Phys. 70, 4168 (1979); doi:10.1063/1.438041

Issue Date: 1 May 1979

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K. Christmann, R. J. Behm, and G. Ertl
Institut für Physikalische Chemie, Universität, München, 8000 München 2, Germany

M. A. Van Hove
Institut für Kristallographie und Mineralogie, Universität München, 8000 München 2, Germany

W. H. Weinberg
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125
The location of a half monolayer of ordered hydrogen adatoms on Ni(111) has been analyzed by Low-Energy Electron Diffraction (LEED), Thermal Desorption Spectroscopy (TDS), and Work Function (Deltaphi) measurements. It is found that the hydrogen atoms are arranged in an overlayer of graphitic structure with a (2×2) unit cell with respect to the substrate unit cell. In the ordered regions, the hydrogen adatoms occupy both types of three fold hollow sites without a detectable difference in the Ni–H bond lengths between the two sites. The Ni–H bond length is found to be 1.84±0.06 Å, corresponding to an overlayer-substrate spacing of 1.15±0.1 Å. The relation between this structure and its observed order–disorder phase diagram as a function of temperature and hydrogen coverage is discussed. The disorder is discussed in detail, and a novel ''atomic band structure'' interpretation is given. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
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KEYWORDS and PACS

Keywords
PACS
  • 61.50.Ks
    Structure of liquids and solids; crystallography Crystalline state (including molecular motions in solids) Crystallographic aspects of polymorphic and orderdisorder transformations
  • 68.45.Da
    Surfaces and interfaces; thin films and whiskers Evaporation and condensation; adsorption and desorption kinetics
  • YEAR: 1979

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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