Adsorbate induced changes in surface stress and phonon dispersion curves of chemisorbed systems

    Authors

    S. Hong;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    SCANNING-TUNNELING-MICROSCOPY; PHOTOELECTRON DIFFRACTION; INDUCED; RECONSTRUCTION; NI(100) SURFACE; CARBON; OXYGEN; LEED; CU(100)C(2X2)-N; SCATTERING; FORMALISM; Physics, Condensed Matter

    Abstract

    We present a summary of theoretical results documenting changes in surface stress and surface phonon frequencies for selected light gas adsorbates on Ni(001) and Cu(001) which, when compared with experimental data, provide critical information on surface geometry and electronic structure. Our calculations of the surface electronic structure are based on density functional theory, using the pseudopotential method, while the evaluation of surface dynamics relies on the density functional perturbation theory. A c(2 x 2) overlayer of C on Ni(001) and of N on Cu(001), causes a large change in the surface stress (approximate to 5 N m(-1)) turning it from tensile to compressive in both cases. We find that while adsorbate induced surface stress change depends on the height at which the adsorbate sits on the surface, it is not a direct measure of the propensity of the substrate to reconstruct. We also consider examples of changes in surface electronic structure, and surface force fields and hence the characteristics of surface phonon dispersion curves, brought about by chemisorption, and compare them with experimental data where available.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    20

    Issue/Number

    22

    Publication Date

    1-1-2008

    Document Type

    Article; Proceedings Paper

    Language

    English

    First Page

    8

    WOS Identifier

    WOS:000256145700008

    ISSN

    0953-8984

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