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Connectivity dependence of Fano resonances in single molecules

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>7/03/2017
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number9
Number of pages6
Pages (from-to)6416-6421
Publication StatusPublished
Early online date16/02/17
<mark>Original language</mark>English


Using a first principles approach combined with analysis of heuristic tight-binding models, we examine the connectivity dependence of two forms of quantum interference in single molecules. Based on general arguments, Fano resonances are shown to be insensitive to connectivity, while Mach–Zehnder-type interference features are shown to be connectivity dependent. This behaviour is found to occur in molecular wires containing anthraquinone units, in which the pendant carbonyl groups create Fano resonances, which coexist with multiple-path quantum interference features.