Abstract
A method is presented to calculate the scattering matrix of holes and electrons scattered by a molecular tunnel junction in a multi-configurational electronic approach. This is applicable for atomic scale systems where holes and electrons are delivered to the junction by metallic electrodes functioning in a ballistic regime of transport and where the full electronic structure of the molecular junction is considered. Applications of this CI-ESQC calculation technique demonstrates that the scattering resonances are built up from the superposition multi-configurational electronic states describing the virtual reduced or oxidized states of the molecular junction during the scattering process.
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Portais, M., Joachim, C. (2013). Electronic Transmission Through a Single Impurity in a Multi-configuration Scattering Matrix Approach. In: Grill, L., Joachim, C. (eds) Imaging and Manipulating Molecular Orbitals. Advances in Atom and Single Molecule Machines. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-38809-5_11
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DOI: https://doi.org/10.1007/978-3-642-38809-5_11
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