Quantum interference in polycyclic hydrocarbon molecular wires

Derek Walter, Daniel Neuhauser, Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

125 Scopus citations


The construction of devices based on molecular components depends upon the development of molecular wires with adaptable current-voltage characteristics. Here, we report that quantum interference effects could lead to substantial differences in conductance in molecular wires which include some simple polycyclic aromatic hydrocarbons (PAHs). For molecular wires containing a single benzene, anthracene or tetracene molecule a large peak appears in the electron transmission probability spectrum at an energy just above the lowest unoccupied orbital (LUMO). For a molecular wire containing a single naphthalene molecule, however, this same peak essentially vanishes. Furthermore, the peak can be re-established by altering the attachment points of the molecular leads to the naphthalene molecule. A breakdown of the individual terms contributing the relevant peak confirms that these results are in fact due to quantum interference effects.

Original languageAmerican English
Pages (from-to)139-145
Number of pages7
JournalChemical Physics
Issue number1
StatePublished - 29 Mar 2004

Bibliographical note

Funding Information:
Professors Emily A. Carter (UCLA), Mark Ratner (Northwestern) and Eran Rabani (Tel Aviv University) are acknowledged for helpful comments. This research was supported by the Israel Science Foundation founded by the Israel Academy of Sciences and Humanities.


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