A molecular T-matrix approach to calculating low-energy electron diffusion intensities for ordered molecular adsorbatesBlanco-Rey, M., De Andres, P. L., Held, G. and King, D. A. (2005) A molecular T-matrix approach to calculating low-energy electron diffusion intensities for ordered molecular adsorbates. Surface Science, 579 (1). pp. 89-99. ISSN 0039-6028 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1016/j.susc.2005.01.050 Abstract/SummaryWe present a novel approach to calculating Low-Energy Electron Diffraction (LEED) intensities for ordered molecular adsorbates. First, the intra-molecular multiple scattering is computed to obtain a non-diagonal molecular T-matrix. This is then used to represent the entire molecule as a single scattering object in a conventional LEED calculation, where the Layer Doubling technique is applied to assemble the different layers, including the molecular ones. A detailed comparison with conventional layer-type LEED calculations is provided to ascertain the accuracy of this scheme of calculation. Advantages of this scheme for problems involving ordered arrays of molecules adsorbed on surfaces are discussed.
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