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-tetracarboxylic 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.

15 pages, 4 figures

References in corpus (1)

• Quantum equations for vibrational dynamics on metal surfaces

Cited by in corpus (5)

• Discrete nature of inhomogeneity: The initial stages and local configurations of TiOPc during bilayer growth on Ag(111)
• Structure and vibrational properties of the PTCDA/Ag(111) interface: Bilayer vs. monolayer
• Adsorption-induced symmetry reduction of metal-phthalocyanines studied by vibrational spectroscopy
• Vibrational Frequency used as Internal Clock Reference to access Molecule -- Metal Charge Transfer Times
• Structural and Vibrational Properties of the TiOPc monolayer on Ag(111)