In the present work, we have investigated the electronic transport mechanism through molecular junctions by tunneling in 1D and quasi-1D systems. The first is composed of a central atom as a scattering region and polyynes as electrodes. The second system has carbon nanotubes as electrodes and a central atom as scattering region. In both systems, the sodium atom is weakly connected to the electrodes. The electronic transport properties were obtained through Density Functional Theory combined with the formalism of the Non-Equilibrium Green's Function. Through the F-N and M-L curves it will be possible to understand the dynamics of the transport mechanism that control the electronic conduction in the presence of the central atom and without it. © 2001 Elsevier Science. All rights reserved.

在目前的工作中，我们研究了在1D和准-1D系统中通过隧穿通过分子结的电子传输机理。第一个由中心原子作为散射区和聚炔作为电极组成。第二系统具有碳纳米管作为电极和中心原子作为散射区。在这两个系统中，钠原子均与电极弱连接。通过密度泛函理论结合非平衡格林函数的形式化获得电子输运性质。通过FN和ML曲线，将有可能了解在存在中心原子且没有中心原子的情况下控制电子传导的传输机制的动力学。©2001爱思唯尔科学。版权所有。