Halogen adsorption on transition-metal surfaces: A case study of Cl on Ta(110)

Christine J. Wu and John E. Klepeis
Phys. Rev. B 55, 10848 – Published 15 April 1997
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Abstract

Through a series of ab initio calculations, we not only predict the atomic and electronic structure of Cl on Ta(110), but also provide a quantitative basis for understanding a number of controversial questions regarding halogen adsorption on transition-metal surfaces. We demonstrate that a simple dipole layer model accurately describes the unexpected decrease in the work function upon halogen absorption, and that our proposed overlayer structure explains the one-dimensional streaking in the low-energy electron-diffraction pattern of the adsorbate-covered surface. An analysis of the electronic structure suggests that transition metals such as Ta look like simple metals from the point of view of highly electronegative adsorbates such as Cl.

    DOI:https://doi.org/10.1103/PhysRevB.55.10848

    ©1997 American Physical Society

    Authors & Affiliations

    Christine J. Wu and John E. Klepeis

    • Lawrence Livermore National Laboratory, University of California, Livermore, California 94551

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    Issue

    Vol. 55, Iss. 16 — 15 April 1997

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