Conductance Behavior of Tetraphenyl-Aza-BODIPYs

Markin, Andrei, Ismael, Ali K, Davidson, Ross J, Milan, David C, Nichols, Richard J ORCID: 0000-0002-1446-8275, Higgins, Simon J ORCID: 0000-0003-3518-9061, Lambert, Colin J, Hsu, Yu-Ting, Yufit, Dmitry S and Beeby, Andrew
(2020) Conductance Behavior of Tetraphenyl-Aza-BODIPYs. The Journal of Physical Chemistry C, 124 (12). 6479 - 6485.

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We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule’s connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO–LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.

Item Type: Article
Uncontrolled Keywords: Energy and mathematical methods, Electrical conductivity, Molecules, Density functional theory
Depositing User: Symplectic Admin
Date Deposited: 11 May 2020 10:00
Last Modified: 21 Apr 2021 22:22
DOI: 10.1021/acs.jpcc.9b10232
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