Section 53
Chapter 52,203

Communication: Finding destructive interference features in molecular transport junctions

Reuter, M.G.; Hansen, T.

Journal of Chemical Physics 141(18): 181103


ISSN/ISBN: 0021-9606
PMID: 25399124
DOI: 10.1063/1.4901722
Accession: 052202379

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Associating molecular structure with quantum interference features in electrode-molecule-electrode transport junctions has been difficult because existing guidelines for understanding interferences only apply to conjugated hydrocarbons. Herein we use linear algebra and the Landauer-Büttiker theory for electron transport to derive a general rule for predicting the existence and locations of interference features. Our analysis illustrates that interferences can be directly determined from the molecular Hamiltonian and the molecule-electrode couplings, and we demonstrate its utility with several examples.

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