Probing the proton location in a water bilayer on Pd (111) by inelastic spectroscopy simulations.
First-principles inelastic electron tunneling spectroscopy simulations give distinct signals for different phases of a water bilayer on a Pd (111) surface. Based on our recent electrochemical modeling of the water-Pd interface, we report on elastic and inelastic scanning tunneling microscopy simulations on two ice phases. Both phases exhibit only two tunneling-active optical phonons: the one corresponding to a stretching mode at higher frequency and the rocking/wagging one at lower frequency. However, the inelastic efficiencies at the phonon thresholds are very different between phases, enabling the discrimination of ice phases on metal surfaces.
Bocquet
Marie-Laure
ML
Laboratoire de Chimie, UMR 5182, ENS Lyon, Lyon 69007, France. mbocquet@ens-lyon.fr
Lorente
Nicolás
N