A Hückel Study of the Effect of a Molecular Resonance Cavity on the Quantum Conductance of an Alkene Wire

Science Direct Working Paper No S1574-0331(04)70786-9

12 Pages Posted: 7 Jun 2017 Last revised: 20 Jan 2018

See all articles by Rosana Collepardo-Guevara

Rosana Collepardo-Guevara

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

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

Roi Baer

Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry

Date Written: December 2003

Abstract

We use simple Hückel theory to examine the interference effects on conductance of a “lollypop” side-chain connected to a wire acting as a . We find a clear signature of interference. This is due to the ballistic conductance of these systems and the fact that the voltage bias is not too large (less than about 1eV); at higher voltages the summations in the transmission probability over energies mask the interference. The interference is strongest for small systems. We show that gating effects are enhanced by the presence of the loop, where the electronic wavefunctions can experience a large accumulated change in phase. The interference pattern can be summarized, for a lead with a stick-wire side-group, as dependent on an interference index, I = mod(S,2) + mod(L,4), defined in terms of the stick length S and the loop length L. If I is zero (or 4) then the interference pattern is purely constructive and the conductance is high; if I is 2 then the interference is destructive and conductance is low.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0312003

Suggested Citation

Collepardo-Guevara, Rosana and Walter, Derek C. and Neuhauser, Daniel and Baer, Roi, A Hückel Study of the Effect of a Molecular Resonance Cavity on the Quantum Conductance of an Alkene Wire (December 2003). Chemistry Preprint Archive Vol. 2003, Issue 12, pp 18-29. Available at SSRN: https://ssrn.com/abstract=2981212

Rosana Collepardo-Guevara

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

Los Angeles, CA 90095-1569
United States

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

Roi Baer (Contact Author)

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

Jerusalem, 91904
Israel

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