Simulation of inelastic scattering in molecular junctions: Application to Inelastic Electron Tunneling Spectroscopy and dissipation effects

In this paper we investigate inelastic processes inside molecular junctions, comprising two electrodes, metallic or semiconducting, connected by a molecular bridge. Inelastic events are fundamental not only because they define the concept of dissipation and resistance at the nanoscale, but also because inelastic scattering can be used directly as probes to investigate characteristics of molecular junctions, such as the geometry of the molecular moiety. We present a non-equilibrium Green's function method (NEGF) which includes inelastic correction in the weak coupling between electrons and nuclei. The method includes also a formalism to include the relaxation of molecular vibrations into the contacts. The application of the formalism is in two directions: investigating Inelastic Electron Tunneling Spectroscopy and its selection rules and dissipation in fullerene on metallic and semiconductor surfaces in a STM setup.