Experimental surface charge density of the Si (100)-2x1H surface

J. Ciston, L.D. Marks, R. Feidenhans'l, O. Bund, G. Falkenberg, E.M. Lauridsen

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    Abstract

    We report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (100) 2x1H surface. By paying careful attention to parameterizing the bulk Si bonding, we are able to locate the hydrogen atoms at the surface, which could not be done previously. In addition, we are able to partially refine the local charge density at the surface. We find experimentally an increased, slightly localized bond density of approximately 0.31 electrons between each Si atom pair at the surface. Both the atomic positions and the charge density are in remarkably good agreement with density-functional theory calculations.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume74
    Issue number8
    Pages (from-to)085401
    Number of pages5
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2006

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