Markin, Andrei, Ismael, Ali K, Davidson, Ross J, Milan, David C ORCID: 0000-0002-2077-7920, 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).
pp. 6479-6485.
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Abstract
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 |
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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: | 18 Jan 2023 23:52 |
DOI: | 10.1021/acs.jpcc.9b10232 |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3086887 |