Yan-Hong Zhou, Xiao-Hong Zheng, Ying Xu, Zhao Yang Zeng, Zhi Zeng
Published 2006-10-31Version 1
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer Au$_{7}$ and Ag$_{3}$ clusters sandwiched between the Al(100) electrodes are studied. In each device, two typical configurations with the clusters parallel and vertical to the electrodes are considered. It is found that the relative orientation affects the transport properties of these two devices completely differently. In the Al(100)-Au$_7$-Al(100) device, the conductance and the current of the parallel configuration are much larger than those in the vertical configuration, while in the Al(100)-Ag$_{3}$-Al(100) device, an opposite conclusion is obtained.
Journal: Chinese Physics letters 23,2609 (2006)
Density functional theory of spin-polarized disordered quantum dots
Systems with disorder, interactions, and out of equilibrium: The exact independent-particle picture from density functional theory
Critical comparison of electrode models in density functional theory based quantum transport calculations
