“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8140 |
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| Abstract: | |||||
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Quantum-mechanical-based methods are used to obtain the current-voltage sI-Vd characteristic curves of a
molecular nanowire bridging two metallic electrodes. The effect of the molecular electronic structure and
mechanism of coupling to the metallic contacts on these curves is investigated for conjugated sulfur-based
compounds, oligothiophen. The molecular nanowire is connected to two Au clusters, mimicking the electrodes.
The electronic structure of the molecules in the wire was determined using ab initio?like calculations. The
Hamiltonian matrix elements associated with these molecules were calculated via the density functional theory
and the extended H�ckel theory methods. The effect of the number of Au contact atoms on the I-V curves was
also investigated using two models; single-atom contact at each electrode and three-atom contact, through the
hollow site of the Aus111d plane, at each electrode. We have also investigated the influence of the number of
thiophen rings in the wire on the conductance properties. The shapes of the computed I-V curves are in
agreement with the available experimental data.
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