Article (Scientific journals)
Electrical transport in saturated and conjugated molecular wires
Remacle, Françoise; Levine, Raphaël David
2006In Faraday Discussions, 131, p. 45-67
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Abstract :
[en] 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 Huckel 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 molecular bridge is saturated and the Fermi window function is narrow.
Disciplines :
Chemistry
Author, co-author :
Remacle, Françoise  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Levine, Raphaël David
Language :
English
Title :
Electrical transport in saturated and conjugated molecular wires
Publication date :
2006
Journal title :
Faraday Discussions
ISSN :
1359-6640
eISSN :
1364-5498
Publisher :
Royal Society of Chemistry, United Kingdom
Volume :
131
Pages :
45-67
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 05 January 2010

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