Quantum Interference in Polycyclic Hydrocarbon Molecular Wires

Science Direct Working Paper No S1574-0331(04)70754-7

6 Pages Posted: 8 Jun 2017 Last revised: 20 Jan 2018

See all articles by Roi Baer

Roi Baer

Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry

Derek C. Walter

University of California, Los Angeles (UCLA) - Chemistry and Biochemistry Department

Daniel Neuhauser

University of California, Los Angeles (UCLA) - Department of Chemistry and Biochemistry

Date Written: October 2003

Abstract

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.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0310001

Suggested Citation

Baer, Roi and Walter, Derek C. and Neuhauser, Daniel, Quantum Interference in Polycyclic Hydrocarbon Molecular Wires (October 2003). Science Direct Working Paper No S1574-0331(04)70754-7, Available at SSRN: https://ssrn.com/abstract=2981180

Roi Baer (Contact Author)

Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry ( email )

Jerusalem, 91904
Israel

Derek C. Walter

University of California, Los Angeles (UCLA) - Chemistry and Biochemistry Department ( email )

Los Angeles, CA 90095-1569
United States

Daniel Neuhauser

University of California, Los Angeles (UCLA) - Department of Chemistry and Biochemistry

Los Angeles, CA 90095
United States

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