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

L. Xu, H. Y. Xiao and X. T. Zu ()
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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;

Surface Review and Letters (SRL), 2005, vol. 12, issue 05n06, 809-817

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.

Keywords: Tantalum; hydrogen; density functional calculations; chemisorption; surface structure; relaxations (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0218625X05007608

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