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The Relation between Structure and Quantum Interference in Single Molecule Junctions

Author(s):

Troels Markussen, Robert Stadler, Kristian S. Thygesen

Journal:

Nano Letters

Year:

2010

Volume:

10

Pages

4260-4265

DOI:

10.1021/nl101688a

Abstract:

Quantum interference (QI) of electron pathways has recently attracted increased interest as an enabling tool for single-molecule electronic devices. Although various molecular systems have been shown to exhibit QI effects and a number of methods have been proposed for its analysis, simple guidelines linking the molecular structure to QI effects in the phase-coherent transport regime have until now been lacking. In the present work we demonstrate that QI in aromatic molecules is intimately related to the topology of the molecule’s π system and establish a simple graphical scheme to predict the existence of QI-induced transmission antiresonances. The generality of the scheme, which is exact for a certain class of tight-binding models, is proved by a comparison to first-principles transport calculations for 10 different configurations of anthraquinone as well as a set of cross-conjugated molecular wires.

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