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  1. Title: An ignition key for atomic-scale engines

    Author(s): Dundas D., Cunningham B., Buchanan C., Terasawa A., Anthony T Paxton A.T., Todorov T.N.

    Journal of Physics: Condensed Matter, 24, pp. 402203-1-402203-6 (2012)

    doi: 10.1088/0953-8984/24/40/402203
    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.