Adsorption Site, Adsorption Energy and Normal Vibration Frequency of H/Ni(100) via Total Energy Calculations.

Abstract

Density-functional total energy calculations of H/Ni(100) show that the equilibrium H position is in the center site, 0.6 a sub o above the plane of the surface Ni atoms (with a Ni-H bond length of 1.8 A). The bridge-site minimum lies only 0.1 eV higher than the center site minimum, whereas the top site minimum lies about 0.3 eV higher. This is consistent with a high hydrogen surface mobility.

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Document Details

Document Type
Technical Report
Publication Date
Feb 07, 1985
Accession Number
ADA150555

Entities

People

  • C. Umrigar
  • J. W. Wilkins

Organizations

  • Cornell Laboratory of Atomic and Solid State Physics

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorption
  • Advanced Materials
  • Agreements
  • Biomedical And Dental Materials
  • Convergence
  • Electron Energy
  • Electrons
  • Energy
  • Frequency
  • Geometry
  • Materials
  • Materials Science
  • Military Research
  • Physics
  • Solid State Physics
  • Transition Metals
  • Vibration

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry