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Article Abstract
We have investigated electron tunneling through two one-dimensional (1D) molecular junctions based on first-principles simulations using the density functional theory combined with the non-equilibrium Green's functions methodology. The first junction, composed of left and right carbyne wire electrodes with a sodium atom in between, is atomically thin. The second one is quasi-one-dimensional (quasi-1D) and consists of two single-wall carbon nanotube electrodes, closed on the tips and again a sodium atom in the scattering region. Although the bridging atom bonds weakly to the electrodes in both systems, it strongly affects the electronic transport properties, such as electron transmission, current-voltage relation, differential conductance, density of states and eigenchannels. This is demonstrated by comparing with the results obtained from the corresponding systems for both the 1D and the quasi-1D junctions in the absence of the central sodium atom. The revealed transport properties are sensitive to the molecular geometry. This helps future molecular electronic device design.
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