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Structure analysis of adsorbates on single crystal surfaces using photoelectron diffraction

Nisbet, Gareth (2007) Structure analysis of adsorbates on single crystal surfaces using photoelectron diffraction. Doctoral thesis, The University of Huddersfield in collaboration with the Fritz-Haber-Institut der Max-Planck-Gesellschaft.

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    Abstract

    The structural determination of the Pt(111)c(5x3)rect.-CO phase formed by 0.6 ML of
    adsorbed CO has been undertaken using scanned-energy mode photoelectron diffraction
    utilising the two distinct components of the C 1s photoemission peak. Earlier assignments of
    CO to atop and bridge sites have been confirmed as well as the respective 2:1 ratio of these
    assignments. Additionally, quantitative local structural details have been obtained. In particular,
    the Pt-C chemisorption bond lengths for the atop and bridging sites are 1.86 ± 0.02 Å and 2.02
    ± 0.04 Å respectively. These values are similar to those obtained in previous studies for the 0.5
    ML coverage c(4 x 2) phase involving an atop:bridge occupation ratio of 1:1. The results also
    indicate a definite tilt in the atop CO species of 10.7º +1.5º/-3.1º consistent with earlier
    investigations using electron-stimulated desorption ion angular distribution, LEED, Monte
    Carlo simulations and IR.
    The local structure of benzene adsorbed on Si(001) has also been investigated using scanned
    energy photoelectron diffraction. The standard butterfly (SB), tilted (T), tight bridge (TB),
    pedestal (P), twisted bridge (TB), and diagonal bridge butterfly (DDB) models were optimized
    and compared with the lowest R-factors being achieved for SB and TB models (0.2337 and
    0.2641 respectively). Further optimization was performed for a mixed overlayer (0.25 ML)
    consisting of SB and TB structures in various proportions. A significant improvement in the Rfactor
    was achieved for a combined model in which 58 ± 35 % of the overlayer is composed of
    the SB structure.
    Using the structural data for the CO/Pt(111), and benzene/Si(001) adsorption systems,
    comparative simulations have been undertaken to explore the effect of using vertically and
    horizontally polarized radiation on PhD modulation amplitudes and more importantly the
    sensitivity of each method to various structural parameters.
    It has been shown theoretically that perpendicularly polarized photoelectron diffraction
    (PPPhD) yields modulation functions with intensities often being several times those observed
    in PhD. The new technique is shown to be more sensitive when the parameters involve mainly
    lateral displacements. The sensitivity of PhD on the other hand exceeds that of PPPhD only
    when dealing with bond lengths involving mainly vertical displacements. Parameters involving
    similar vertical and lateral displacements show similar sensitivities for both methods. Despite
    potential weaknesses such as a reduced signal to noise ratio and the sensitivity of PPPhD to the
    sample positioning, the potential gains of this technique especially when considering systems in
    which the adsorbates lie across the substrate such as benzene adsorbed on Si(001), make it ripe
    for experimental validation.

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    Item Type: Thesis (Doctoral)
    Additional Information: © The Author 2007
    Uncontrolled Keywords: structure analysis; adsorbates; single crystal surfaces; photoelectron diffraction
    Subjects: Q Science > Q Science (General)
    Q Science > QD Chemistry
    Schools: School of Applied Sciences
    Related URLs:
    References:

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    Depositing User: Sara Taylor
    Date Deposited: 08 May 2008 11:44
    Last Modified: 28 Jul 2010 19:23
    URI: http://eprints.hud.ac.uk/id/eprint/720

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