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Issue 32, 2011
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Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

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Abstract

Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett., 2010, 10, 4260] we showed how the presence of such transmission nodes near the Fermi energy can be predicted solely from the structure of a conjugated molecule when the energies of the atomic pz orbitals do not vary too much. Here we relax the assumption of equal on-site energies and generalize the graphical scheme to molecules containing different atomic species. We use this diagrammatic scheme together with tight-binding and density functional theory calculations to investigate QI in linear molecular chains and aromatic molecules with different side groups. For the molecular chains we find a linear relation between the position of the transmission nodes and the side group π orbital energy. In contrast, the transmission functions of functionalized aromatic molecules generally display a rather complex nodal structure due to the interplay between molecular topology and the energy of the side group orbital.

Graphical abstract: Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

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Publication details

The article was received on 25 Mar 2011, accepted on 25 May 2011 and first published on 28 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20924H
Citation: Phys. Chem. Chem. Phys., 2011,13, 14311-14317
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    Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

    T. Markussen, R. Stadler and K. S. Thygesen, Phys. Chem. Chem. Phys., 2011, 13, 14311
    DOI: 10.1039/C1CP20924H

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