Electronic Transport Properties of 1,1′-Ferrocene Dicarboxylic Acid Linked to Al(111) Electrodes

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• 作者：Cristian Morari ; Ivan Rungger ; Alexandre R. Rocha ; Stefano Sanvito ; Sorin Melinte ; Gian-Marco Rignanese
• 刊名：ACS Nano
• 出版年：2009
• 出版时间：December 22, 2009
• 年：2009
• 卷：3
• 期：12
• 页码：4137-4143
• 全文大小：494K
• 年卷期：0
• ISSN：1936-086X

文摘

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.