3 research outputs found
A first-principles approach to electrical transport in atomic-scale nanostructures
We present a first-principles numerical implementation of Landauer formalism
for electrical transport in nanostructures characterized down to the atomic
level. The novelty and interest of our method lies essentially on two facts.
First of all, it makes use of the versatile Gaussian98 code, which is widely
used within the quantum chemistry community. Secondly, it incorporates the
semi-infinite electrodes in a very generic and efficient way by means of Bethe
lattices. We name this method the Gaussian Embedded Cluster Method (GECM). In
order to make contact with other proposed implementations, we illustrate our
technique by calculating the conductance in some well-studied systems such as
metallic (Al and Au) nanocontacts and C-atom chains connected to metallic (Al
and Au) electrodes. In the case of Al nanocontacts the conductance turns out to
be quite dependent on the detailed atomic arrangement. On the contrary, the
conductance in Au nanocontacts presents quite universal features. In the case
of C chains, where the self-consistency guarantees the local charge transfer
and the correct alignment of the molecular and electrode levels, we find that
the conductance oscillates with the number of atoms in the chain regardless of
the type of electrode. However, for short chains and Al electrodes the even-odd
periodicity is reversed at equilibrium bond distances.Comment: 14 pages, two-column format, submitted to PR