title: An ignition key for atomic-scale engines.
abstract: A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler  static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling.
authors.affiliation: Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, UK. d.dundas@qub.ac.uk
authors.forename: Daniel
authors.initials: D
authors.lastname: Dundas
authors.forename: Brian
authors.initials: B
authors.lastname: Cunningham
authors.forename: Claire
authors.initials: C
authors.lastname: Buchanan
authors.forename: Asako
authors.initials: A
authors.lastname: Terasawa
authors.forename: Anthony T
authors.initials: AT
authors.lastname: Paxton
authors.forename: Tchavdar N
authors.initials: TN
authors.lastname: Todorov
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D004735:Energy Transfer; D008956:Models, Chemical; D009038:Motion; D053758:Nanoparticles / Q000737:chemistry*