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FIRST-PRINCIPLES STUDY ON THE GEOMETRY AND STABILITY OF HYDROGEN ON THETa(001)(1 × 1)SURFACE

Author

Listed:
  • L. XU

    (Department of Applied Physics, University of Electronic and Technology of China, Chengdu 610054, P. R. China)

  • H. Y. XIAO

    (Department of Applied Physics, University of Electronic and Technology of China, Chengdu 610054, P. R. China)

  • X. T. ZU

    (Department of Applied Physics, University of Electronic and Technology of China, Chengdu 610054, P. R. China;
    International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015, P. R. China)

Abstract

The adsorption of hydrogen atoms on theTa(001)(1 × 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 theHatom and the topmostTaatom is 1.12 Å and 0.55 Å for bridge and three-fold hollow site, respectively. Atomic distance between theHatom and the first layerTaatom is 1.998 Å for bridge and 2.06 Å for three-fold site. The structural and energetic properties ofH/W(100)(1 × 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 onTa(001)(1 × 1)surface is very similar to that ofH/W(100)system.

Suggested Citation

  • L. Xu & H. Y. Xiao & X. T. Zu, 2005. "FIRST-PRINCIPLES STUDY ON THE GEOMETRY AND STABILITY OF HYDROGEN ON THETa(001)(1 × 1)SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 12(05n06), pages 809-817.
    • Handle: RePEc:wsi:srlxxx:v:12:y:2005:i:05n06:n:s0218625x05007608
    DOI: 10.1142/S0218625X05007608
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