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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 article DOI: 10.1016/j.susc.2005.01.050

Abstract/Summary

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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:16633
Publisher:Elsevier

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