Issue 32, 2011

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

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

Article information

Article type
Paper
Submitted
25 Mar 2011
Accepted
25 May 2011
First published
28 Jun 2011

Phys. Chem. Chem. Phys., 2011,13, 14311-14317

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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