title: Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes.
abstract: 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.
authors.affiliation: Universite Catholique de Louvain, 1348 Louvain-la-Neuve, Belgium.
authors.forename: Cristian
authors.initials: C
authors.lastname: Morari
authors.forename: Ivan
authors.initials: I
authors.lastname: Rungger
authors.forename: Alexandre R
authors.initials: AR
authors.lastname: Rocha
authors.forename: Stefano
authors.initials: S
authors.lastname: Sanvito
authors.forename: Sorin
authors.initials: S
authors.lastname: Melinte
authors.forename: Gian-Marco
authors.initials: GM
authors.lastname: Rignanese
mesh_terms: D000535:Aluminum / Q000737:chemistry*; D001565:Benzoates / Q000737:chemistry*; D003198:Computer Simulation; D017076:Computer-Aided Design; D004579:Electron Transport; D004867:Equipment Design; D019544:Equipment Failure Analysis; D005296:Ferrous Compounds / Q000737:chemistry*; D000075163:Metallocenes; D008839:Microelectrodes; D008956:Models, Chemical; D012815:Signal Processing, Computer-Assisted / Q000295:instrumentation*
chemical_list: D001565:Benzoates; D005296:Ferrous Compounds; D000075163:Metallocenes; C517217:ferrocene dicarboxylic acid; D000535:Aluminum