English, Article edition: FIRST-PRINCIPLES STUDY ON THE GEOMETRY AND STABILITY OF HYDROGEN ON THE Ta(001)(1 Ã 1) SURFACE L. XU; H. Y. XIAO; X. T. ZU

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Physical Description
  • article
Language
  • English

Edition details

Title
  • FIRST-PRINCIPLES STUDY ON THE GEOMETRY AND STABILITY OF HYDROGEN ON THE Ta(001)(1 Ã 1) SURFACE
Author
  • L. XU
  • H. Y. XIAO
  • X. T. ZU
Physical Description
  • article
Notes
  • The adsorption of hydrogen atoms on the Ta(001)(1 Ã 1) surface is studied by first-principles density functional calculations within the generalized gradient approximation. It turns out that at 1 ML, coverage bridge site is energetically preferred over three-fold hollow site. This result does not support a recent LEED and HREELS observation that three-fold hollow site was preferred. The layer separation between the H atom and the topmost Ta atom is 1.12 Ã… and 0.55 Ã… for bridge and three-fold hollow site, respectively. Atomic distance between the H atom and the first layer Ta atom is 1.998 Ã… for bridge and 2.06 Ã… for three-fold site. The structural and energetic properties of H/​W(100)(1 Ã 1) have been calculated. The results are shown to be in excellent agreement with available experimental and theoretical analysis. We find that the adsorption behavior of hydrogen on Ta(001)(1 Ã 1) surface is very similar to that of H/​W(100) system.
  • Tantalum, hydrogen, density functional calculations, chemisorption, surface structure, relaxations
  • RePEc:wsi:srlxxx:v:12:y:2005:i:05:p:809-817
Language
  • English
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