title: First-principles simulations of molecular electronics.
abstract: This paper gives an overview of recent work by the authors in first-principles, parameter-free calculations of electronic transport in molecules in the context of experimental measurements of current-voltage (I-V) characteristics of several molecules by Reed et al. The results show that the shape of I-V characteristics is determined by the electronic structure of the molecule in the presence of the external voltage, whereas the absolute magnitude of the current is determined by the chemistry of individual atoms at the contacts. A three-terminal device has been simulated, showing gain. Finally, recent data that show large negative differential resistance and a peak that shifts substantially as a function of temperature have been accounted for in terms of rotations of ligands attached to the main molecule, a phenomenon that is not present in semiconductor nanostructures.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA. pantelides@vanderbilt.edu
authors.forename: Sokrates T
authors.initials: ST
authors.lastname: Pantelides
authors.forename: Massamiliano
authors.initials: M
authors.lastname: Di Ventra
authors.forename: Norton D
authors.initials: ND
authors.lastname: Lang
mesh_terms: D001554:Benzene / Q000737:chemistry*; D004579:Electron Transport; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D012666:Semiconductors; D013696:Temperature
chemical_list: D001554:Benzene