Oligoyne Single Molecule Wires

Wang, Chang-Sheng; Batsanov, Andrei S.; Martı́n, Santiago; Nichols, Richard J.; Higgins, Simon J.; García‐Suárez, Víctor M.; Lambert, Colin J.

doi:10.1021/ja9061129

Cited by 217 publications

(276 citation statements)

References 77 publications

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“…NEt 3 was purified by distillation from CaSO 4 , other reaction solvents were purified and dried using Innovative Technology SPS-400 and, if necessary, degassed before use. The compounds AuCl(PPh 3 ), 21 Me 3 Si-(CC) 3 Mass spectra were measured on a Waters Xevo OtoFMs with an Atmospheric Solids Analysis Probe (ASAP). Electron ionization mass spectra were recorded on a Thermoquest…”

Section: General Detailsmentioning

confidence: 99%

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires

et al. 2015

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Citation for published item:wil nD h vid gF nd elEyw ediD yd y eF nd yerthelD w rieEghristine nd w rqu¡ esEqonz¡ lezD nti go nd frookeD i h rd tF nd fry eD w rtin F nd ge D il r nd perrerD t ime nd rigginsD imon tF nd v m ertD golin tF nd vowD ul tF nd solt w nriqueD h vid nd w rtinD nti go nd xi holsD i h rd tF nd hw rz herD lther nd q r ¡ % E u¡ rezD ¡ % tor wF @PHITA 9 olvent dependen e of the single mole ule ondu t n e of oligoyneE sed mole ul r wiresF9D tourn l of physi l hemistry gFD IPH @PWAF ppF ISTTTEISTURF Further information on publisher's website:This document is the Accepted Manuscript version of a Published Work that appeared in nal form in The Journal of Physical Chemistry C, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see http://dx.doi.org/10.1021/acs.jpcc.5b08877. Additional information:Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details.

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Section: General Detailsmentioning

confidence: 99%

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires

et al. 2015

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“…2 Studies on various -conjugated molecules have been performed. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] The molecules, with delocalized electrons due to sp 2 hybridized carbon atoms, exhibit a smaller energy gap between the highest occupied molecular orbital ͑HOMO͒ and the lowest unoccupied molecular orbital ͑LUMO͒. For -conjugated molecules longer than ϳ3 nm hopping conduction was observed.…”

Section: Electrical Characteristics Of Conjugated Self-assembled Monomentioning

confidence: 99%

Electrical characteristics of conjugated self-assembled monolayers in large-area molecular junctions

et al. 2010

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“…Results for the synthesis of the molecules and the transport properties of the devices have been reported in Ref. 23. Figure 3(a) shows the I -V curves of a pyridine-polyynepyridine junction, where the polyyne has n = 3 carbon pairs.…”

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Nonequilibrium transport response from equilibrium transport theory

García‐Suárez

Ferrer

2012

Phys. Rev. B

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We propose a simple scheme that describes accurately essential nonequilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical nonequilibrium algorithms. We probe that the scheme captures a number of nontrivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-scale junctions whose relevant states for transport are spatially placed on the contact atoms or near the electrodes. Nanoscale devices tend to suffer from a serious lack of reproducibility from one research group to another, and from a lack of durability and robustness. 1,2 However, the consistent and thorough work of a range of experimental groups has allowed researchers to reach some consensus on the conductance values and variability of a few specific junctions. [3][4][5] In addition, the development of simulation codes based on a combination of density functional theory (DFT) and the nonequilibrium Green's function formalism (NEGF) [5][6][7][8][9][10][11][12] has enabled theoreticians to assist the above experiments with theoretical insights and predictions. However, the size and complexity of the experimentally active part of the junction is typically too large, and the above codes need to assume a number of simplifications regarding the size, geometry, number of feasible atomic arrangements, and the electronic correlations. Recently, some of the above codes have been combined with classical force field programs, enabling the simulation of much larger systems and the sampling of a much wider set of atomic arrangements. 13,14 Nevertheless, present current-voltage I -V characteristics are still computed using NEGF techniques, which are rather cumbersome and extremely computer hungry. In other words, the NEGF is a serious bottleneck hindering the deployment of realistic transport simulations at the nanoscale. In contrast, equilibrium transport techniques are much simpler, better founded on physical grounds, and computationally drastically less demanding. 6 However, they are completely unable to reproduce current-voltage curves of nanoscale devices. 15 This is so because these techniques assume that the electronic states and the Hamiltonian at the junction do not change under the application of a voltage. However, a voltage bias drives a flow of electrons into and out of the junction, driving the device out of equilibrium and possibly even changing its quantum state and sometimes even its atomic arrangement. For example, the electric field originated by the voltage bias can also shift the energy position of the molecular levels by the Stark effect, depending on the polarizability of each molecular level or on whether the molecule has itself a polar nature. 16,17 We show here a suitable modification of equilibrium transport te...

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Oligoyne Single Molecule Wires

Cited by 217 publications

References 77 publications

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires

Electrical characteristics of conjugated self-assembled monolayers in large-area molecular junctions

Nonequilibrium transport response from equilibrium transport theory

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