title: Charging of molecules during transport.
abstract: The possibility that a single molecule can acquire charge during steady-state transport is an open issue. We report first-principles calculations in a range of configurations of certain molecules and conclude the following. When a molecule is strongly coupled to the electrodes, charging is not sustainable. On the other hand, by using variable-length tunnel barriers (insulating tethers) one can enable and control charging. In particular, by using different combinations of "tethers", we demonstrate the possibility of charging by a single electron, sustainable over a wide bias range, and also the possibility of continuous linear charging when a gate voltage is applied.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37861, USA. yoshihiro.gohda@uni-ulm.de
authors.forename: Y
authors.initials: Y
authors.lastname: Gohda
authors.forename: S T
authors.initials: ST
authors.lastname: Pantelides
mesh_terms: D001704:Biopolymers / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D004563:Electrochemistry / Q000379:methods*; D004574:Electromagnetic Fields; D004579:Electron Transport; D008956:Models, Chemical; D009038:Motion; D036103:Nanotechnology / Q000379:methods*; D055672:Static Electricity
chemical_list: D001704:Biopolymers