The Relation between Structure and Quantum Interference in Single Molecule Junctions

Troels Markussen, Robert Stadler, Kristian Sommer Thygesen

Research output: Contribution to journalJournal articleResearchpeer-review


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.
Original languageEnglish
JournalNano Letters
Issue number10
Pages (from-to)4260-4265
Publication statusPublished - 2010


  • coherent electron transport
  • density functional theory
  • single molecule junctions
  • Quantum interference
  • graphical rules


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