First-passage time theory of activated rate chemical processes in electronic molecular junctions
Riley J. Preston,
Maxim F. Gelin,
Daniel S. Kosov
Abstract:Confined nanoscale spaces, electric fields and tunneling currents make the molecular electronic junction an experimental device for the discovery of new, out-of-equilibrium chemical reactions. Reaction-rate theory for current-activated chemical reactions is developed by combining a Keldysh nonequilibrium Green's functions treatment of electrons, Fokker-Planck description of the reaction coordinate, and Kramers' first-passage time calculations. The NEGF provide an adiabatic potential as well as a diffusion coef… Show more
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