title: Molecular modeling of inelastic electron transport in molecular junctions.
abstract: A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.
authors.affiliation: Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden.
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.forename: Mathias
authors.initials: M
authors.lastname: Kula
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo