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Single-Molecule Conductance of Functionalized Oligoynes: Length Dependence and Junction Evolution

Moreno-García, P.; Gulcur, M.; Manrique, D.Z.; Pope, T.; Hong, W.; Kaliginedi, V.; Huang, C.; Batsanov, A.S.; Bryce, M.R.; Lambert, C.; Wandlowski, T.

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P. Moreno-García

M. Gulcur

D.Z. Manrique

T. Pope

W. Hong

V. Kaliginedi

C. Huang

A.S. Batsanov

C. Lambert

T. Wandlowski


We report a combined experimental and theoretical investigation of the length dependence and anchor group dependence of the electrical conductance of a series of oligoyne molecular wires in single-molecule junctions with gold contacts. Experimentally, we focus on the synthesis and properties of diaryloligoynes with n = 1, 2, and 4 triple bonds and the anchor dihydrobenzo[b]thiophene (BT). For comparison, we also explored the aurophilic anchor group cyano (CN), amino (NH2), thiol (SH), and 4-pyridyl (PY). Scanning tunneling microscopy break junction (STM-BJ) and mechanically controllable break junction (MCBJ) techniques are employed to investigate single-molecule conductance characteristics. The BT moiety is superior as compared to traditional anchoring groups investigated so far. BT-terminated oligoynes display a 100% probability of junction formation and possess conductance values which are the highest of the oligoynes studied and, moreover, are higher than other conjugated molecular wires of similar length. Density functional theory (DFT)-based calculations are reported for oligoynes with n = 1–4 triple bonds. Complete conductance traces and conductance distributions are computed for each family of molecules. The sliding of the anchor groups leads to oscillations in both the electrical conductance and the binding energies of the studied molecular wires. In agreement with experimental results, BT-terminated oligoynes are predicted to have a high electrical conductance. The experimental attenuation constants βH range between 1.7 nm–1 (CN) and 3.2 nm–1 (SH) and show the following trend: βH(CN) < βH(NH2) < βH(BT) < βH(PY) ≈ βH(SH). DFT-based calculations yield lower values, which range between 0.4 nm–1 (CN) and 2.2 nm–1 (PY).


Moreno-García, P., Gulcur, M., Manrique, D., Pope, T., Hong, W., Kaliginedi, V., …Wandlowski, T. (2013). Single-Molecule Conductance of Functionalized Oligoynes: Length Dependence and Junction Evolution. Journal of the American Chemical Society, 135(33), 12228-12240.

Journal Article Type Article
Publication Date Aug 21, 2013
Deposit Date Nov 24, 2014
Publicly Available Date Nov 26, 2014
Journal Journal of the American Chemical Society
Print ISSN 0002-7863
Electronic ISSN 1520-5126
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 135
Issue 33
Pages 12228-12240


Accepted Journal Article (3.2 Mb)

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of the American Chemical Society copyright © 2013 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see

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