Chemisorption and Magnetism: Interaction of H, C, N, O with Clusters Simulating the (100) Surface of Nickel

  • R. Fournier
  • N. Russo
  • D. R. Salahub
  • M. Toscano
Part of the NATO ASI Series book series (NSSB, volume 283)


Results of spin-polarized LCGTO-MCP-LSD calculations of atomic H, C, N, and O adsorbed on Ni (100) clusters are reported. The most stable chemisorption site is the fourfold hollow one as indicated by available experimental data. A good agreement with experiment is also found for the calculated spectroscopic constants. The effect of adatom adsorption on nickel magnetism has been investigated and results show that the addition of H, C, and N reduces the spin magnetic moments of Ni by 1, 2 and 3 μB respectively whereas no variation is observed in the case of oxygen chemisorption. For all the studied systems a reduction of local magnetic moments is found on the first layer nickel atoms.


Equilibrium Distance Local Magnetic Moment Oxygen Chemisorption Bridge Site Spectroscopic Constant 
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Copyright information

© Plenum Press, New York 1992

Authors and Affiliations

  • R. Fournier
    • 1
  • N. Russo
    • 2
  • D. R. Salahub
    • 3
  • M. Toscano
    • 2
  1. 1.Department of ChemistryIowa State UniversityAmesUSA
  2. 2.Dipartimento di ChimicaUniversità della CalabriaArcavacata di Rende (CS)Italy
  3. 3.Département de Chimie, succursale AUniversité de MontréalMontréalCanada

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