title: Electron-Vibron Coupling at Metal-Organic Interfaces from Theory and Experiment.
abstract: We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetra-carboxylic dianhydride (NTCDA) on Ag(111) quantitatively. We combine infrared absorption spectroscopy and dispersion-corrected density functional theory calculations to analyze dynamic dipole moments and electron-vibron coupling at the interface. We demonstrate that interfacial dynamical charge transfer is the dominant cause of infrared activity in these systems and that it correlates with results from partial charge and density of states analysis. Nuclear motion generates an additional dynamic dipole moment but represents a minor effect except for modes with significant out-of-plane amplitudes.
authors.affiliation: Fachbereich Chemie, Philipps-Universität Marburg , Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
authors.forename: Phil
authors.initials: P
authors.lastname: Rosenow
authors.affiliation: Fachbereich Physik, Philipps-Universität Marburg , Renthof 5, 35032 Marburg, Germany.|Material Sciences Center, Philipps-Universität Marburg , Hans-Meerwein-Straße, 35032 Marburg, Germany.
authors.forename: Peter
authors.initials: P
authors.lastname: Jakob
authors.affiliation: Fachbereich Chemie, Philipps-Universität Marburg , Hans-Meerwein-Straße 4, 35032 Marburg, Germany.|Material Sciences Center, Philipps-Universität Marburg , Hans-Meerwein-Straße, 35032 Marburg, Germany.
authors.forename: Ralf
authors.initials: R
authors.lastname: Tonner