Universite Catholique de Louvain, 1348 Louvain-la-Neuve, Belgium.
ACS Nano. 2009 Dec 22;3(12):4137-43. doi: 10.1021/nn9012059.
The electronic transport properties of the 1,1'-ferrocene dicarboxylic acid sandwiched between Al(111) electrodes are studied using first-principles methods. The transmission spectra and the current-voltage characteristics are computed for various two-terminal device models and their relation with the electronic structure of the molecule is thoroughly discussed. The current-voltage characteristics are asymmetric, spin-independent, and vary with the anchoring structure of the molecule to the electrodes. A fine-tuning of the molecular conductance can be easily achieved by applying a gate potential, which is included in our simulations. Interestingly, a spin-polarized current can emerge as a consequence of the gate potential with the relative contribution of the two spin channels varying with the bias.
采用第一性原理方法研究了夹在 Al(111)电极之间的 1,1'-二茂铁二羧酸的电子输运性质。计算了各种两端器件模型的传输谱和电流-电压特性，并深入讨论了它们与分子电子结构的关系。电流-电压特性是不对称的、自旋无关的，并且随分子与电极的锚固结构而变化。通过施加栅极电势，可以很容易地微调分子的电导率，我们的模拟中包含了栅极电势。有趣的是，由于栅极电势的作用，可能会出现自旋极化电流，两个自旋通道的相对贡献随偏压而变化。
