Skip to main content

Research Repository

Advanced Search

Structural versus Electrical Functionalization of Oligo(phenyleneethynylene) Diamine Molecular Junctions

González, M. Teresa; Zhao, Xiaotao; Manrique, David Zsolt; Miguel, Delia; Leary, Edmund; Gulcur, Murat; Batsanov, Andrei S.; Rubio-Bollinger, Gabino; Lambert, Colin J.; Bryce, Martin R.; Agraït, Nicolás

Structural versus Electrical Functionalization of Oligo(phenyleneethynylene) Diamine Molecular Junctions Thumbnail


M. Teresa González

Xiaotao Zhao

David Zsolt Manrique

Delia Miguel

Edmund Leary

Murat Gulcur

Andrei S. Batsanov

Gabino Rubio-Bollinger

Colin J. Lambert

Nicolás Agraït


We explore both experimentally and theoretically the conductance and packing of molecular junctions based on oligo(phenyleneethynylene) (OPE) diamine wires, when a series of functional groups are incorporated into the wires. Using the scanning tunnelling microscopy break-junction (STM BJ) technique, we study these compounds in two environments (air and 1,2,4-trichlorobenzene) and explore different starting molecular concentrations. We show that the electrical conductance of the molecular junctions exhibits variations among different compounds, which are significant at standard concentrations but become unimportant when working at a low enough concentration. This shows that the main effect of the functional groups is to affect the packing of the molecular wires, rather than to modify their electrical properties. Our theoretical calculations consistently predict no significant changes in the conductance of the wires due to the electronic structure of the functional groups, although their ability to hinder ring rotations within the OPE backbone can lead to higher conductances at higher packing densities.


González, M. T., Zhao, X., Manrique, D. Z., Miguel, D., Leary, E., Gulcur, M., …Agraït, N. (2014). Structural versus Electrical Functionalization of Oligo(phenyleneethynylene) Diamine Molecular Junctions. Journal of Physical Chemistry C, 118(37), 21655-21662.

Journal Article Type Article
Publication Date Sep 18, 2014
Deposit Date Nov 18, 2014
Publicly Available Date Nov 20, 2014
Journal Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 118
Issue 37
Pages 21655-21662


Accepted Journal Article (697 Kb)

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2014 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see

You might also like

Downloadable Citations