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A molecular wire sandwiched between nanotube leads: analytic results for the conductance

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 Publication date 2002
  fields Physics
and research's language is English




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Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact effects can be addressed in detail. By focusing on the specificity of the lead-wire contact, we show that the geometry of this hybrid system supports a mechanism of channel selection, which is a distinctive hallmark of the mesoscopic nature of the electrodes.



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The influence of contacts on linear transport through a molecular wire attached to mesoscopic tubule leads is studied. It is shown that low dimensional leads, such as carbon nanotubes, in contrast to bulky electrodes, strongly affect transport properties. By focusing on the specificity of the lead-wire contact, we show, in a fully analytical treatment, that the geometry of this hybrid system supports a mechanism of channel selection and a sum rule, which is a distinctive hallmark of the mesoscopic nature of the electrodes.
We discuss the conductance of a molecular bridge between mesoscopic electrodes supporting low-dimensional transport and bearing an internal structure. As an example for such nanoelectrodes we assume semi-infinite (carbon) nanotubes. In the Landauer scattering matrix approach, we show that the conductance of this hybrid is very sensitive to the geometry of the contact unlike the usual behaviour in the presence of bulk electrodes.
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We report a first principles analysis of electronic transport characteristics for (n,n) carbon nanotube bundles. When n is not a multiple of 3, inter-tube coupling causes universal conductance suppression near Fermi level regardless of the rotational arrangement of individual tubes. However, when n is a multiple of 3, the bundles exhibit a diversified conductance dependence on the orientation details of the constituent tubes. The total energy of the bundle is also sensitive to the orientation arrangement only when n is a multiple of 3. All the transport properties and band structures can be well understood from the symmetry consideration of whether the rotational symmetry of the individual tubes is commensurate with that of the bundle.
A scanning tunnelling microscope is used to pull a polythiophene wire from a Au(111) surface while measuring the current traversing the junction. Abrupt current increases measured during the lifting procedure are associated to the detachment of molecular sub-units, in apparent contradiction with the expected exponential decrease of the conductance with wire length. textit{Ab initio} simulations reproduce the experimental data and demonstrate that this unexpected behavior is due to release of mechanical stress in the wire, paving the way to mechanically gated single-molecule electronic devices.
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