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Electrical molecular switch addressed by chemical stimuli

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>14/05/2020
Issue number18
Number of pages13
Pages (from-to)10127-10139
Publication StatusPublished
Early online date22/04/20
<mark>Original language</mark>English


We demonstrate that the conductance switching of benzo-bis(imidazole) molecules upon protonation depends on the lateral functional groups. The protonated H-substituted molecule shows a higher conductance than the neutral one (Gpro > Gneu), while the opposite (Gneu > Gpro) is observed for a molecule laterally functionalized by amino-phenyl groups. These results are demonstrated at various scale lengths: self-assembled monolayers, tiny nanodot-molecule junctions and single molecules. From ab initio theoretical calculations, we conclude that for the H-substituted molecule, the result Gpro > Gneu is correctly explained by a reduction of the LUMO-HOMO gap, while for the amino-phenyl functionnalized molecule, the result Gneu > Gpro is consistent with a shift of the HOMO, which reduces the density of states at the Fermi energy.