A molecular T-matrix approach to calculating low-energy electron diffusion intensities for ordered molecular adsorbates
Blanco-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
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To link to this item DOI: 10.1016/j.susc.2005.01.050
We 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.