Electrical transport in saturated and conjugated molecular wires

Faraday Discussions
F Remacle, R D Levine

Abstract

The mechanism for charge transport in dithio molecular wires tethered between two gold electrodes is investigated, using both a steady state and a time-dependent quantum mechanical approach. The interface with the electrodes is modeled by two gold clusters and the electronic structure of the entire Au(n)-S-bridge-S-Au(n) system is computed ab initio at the DFT level and semi-empirically, with the extended Hückel theory. Current vs. applied bias, I-V, curves are computed using a scattering Landauer-type formalism in a steady state picture. The applied source-drain and gate voltages are included at the ab initio level in the electronic Hamiltonian and found to influence strongly the I-V characteristics. The time evolution of a non stationary electronic wave packet initially localized on a gold atom at one end of the extended system shows that charge transfer proceeds sequentially, by a hopping mechanism, to the opposite end. Analysis of the effective one electron Hamiltonian matrix shows that the sulfur atom endows a resistive character to the Au-C-S junctions. The S atoms are however rather well coupled to both the gold and carbon atoms so that typically the super exchange limit for electron transfer is not reached unless the mo...Continue Reading

References

Oct 15, 1995·Physical Review. B, Condensed Matter·G J IafrateM Macucci
Oct 16, 1999·Proceedings of the National Academy of Sciences of the United States of America·M BixonJ Jortner
Apr 28, 2001·Annual Review of Physical Chemistry·A Nitzan
Jun 18, 2002·Nature·Jiwoong ParkDaniel C Ralph
Jun 18, 2002·Nature·Wenjie LiangHongkun Park
Sep 13, 2002·Physical Review Letters·Jeremy TaylorKurt Stokbro
Dec 6, 2002·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yi LuoJames R Heath
Feb 13, 2003·Journal of the American Chemical Society·John F SmalleyMarshall D Newton
May 31, 2003·Science·Abraham Nitzan, Mark A Ratner
Mar 20, 2004·Quarterly Reviews of Biophysics·Harry B Gray, Jay R Winkler
May 28, 2004·Nature·Pablo Jarillo-HerreroHerre S J Van Der Zant
Jul 23, 2004·The Journal of Chemical Physics·Harold Basch, Mark A Ratner
Mar 2, 2005·Proceedings of the National Academy of Sciences of the United States of America·Harry B Gray, Jay R Winkler
Mar 2, 2005·Proceedings of the National Academy of Sciences of the United States of America·Randall H GoldsmithMichael R Wasielewski
Mar 3, 2005·The Journal of Chemical Physics·P DelaneyJ C Greer
Apr 12, 2005·Proceedings of the National Academy of Sciences of the United States of America·F RemacleR D Levine

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Citations

Feb 20, 2008·The Journal of Chemical Physics·L BombleM Desouter-Lecomte
Feb 15, 2013·The Journal of Chemical Physics·Michael Morris, Meredith J T Jordan
Feb 18, 2011·The Journal of Physical Chemistry. B·N RenaudC Joachim
Sep 21, 2006·Physical Chemistry Chemical Physics : PCCP·Alejandra RicciErnesto J Calvo
Aug 19, 2015·The Journal of Physical Chemistry Letters·ShuGuang ChenMark A Ratner
Feb 3, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ying LiYuYe J Tong
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Aug 29, 2007·The Journal of Physical Chemistry. a·Dhurba RaiRajeev K Pathak

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