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      Enhanced π–π Stacking between Dipole-Bearing Single Molecules Revealed by Conductance Measurement

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          Generalized many-channel conductance formula with application to small rings

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            The SIESTA method forab initioorder-Nmaterials simulation

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              Measurement of single-molecule resistance by repeated formation of molecular junctions.

              The conductance of a single molecule connected to two gold electrodes was determined by repeatedly forming thousands of gold-molecule-gold junctions. Conductance histograms revealed well-defined peaks at integer multiples of a fundamental conductance value, which was used to identify the conductance of a single molecule. The resistances near zero bias were 10.5 +/- 0.5, 51 +/- 5, 630 +/- 50, and 1.3 +/- 0.1 megohms for hexanedithiol, octanedithiol, decanedithiol, and 4,4' bipyridine, respectively. The tunneling decay constant (betaN) for N-alkanedithiols was 1.0 +/- 0.1 per carbon atom and was weakly dependent on the applied bias. The resistance and betaN values are consistent with first-principles calculations.
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                Author and article information

                Contributors
                Journal
                Journal of the American Chemical Society
                J. Am. Chem. Soc.
                American Chemical Society (ACS)
                0002-7863
                1520-5126
                January 25 2023
                January 10 2023
                January 25 2023
                : 145
                : 3
                : 1617-1630
                Affiliations
                [1 ]Center for Bioanalytical Chemistry, University of Science and Technology of China, Hefei230026, China
                [2 ]Key Laboratory of Synthetic and Self-Assembly Chemistry for Organic Functional Molecules, Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai200032, China
                [3 ]Department of Physics, Lancaster University, LancasterLA1 4YB, U.K.
                [4 ]State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing210023, China
                [5 ]Department of Chemistry, Key Lab of Bioorganic Phosphorus Chemistry and Chemical Biology, Tsinghua University, Beijing100084, China
                Article
                10.1021/jacs.2c09656
                36625785
                e6e0e96d-ffb7-4b3f-bbc6-c2b173f6a01f
                © 2023

                https://doi.org/10.15223/policy-029

                https://doi.org/10.15223/policy-037

                https://doi.org/10.15223/policy-045

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