Probing the proton location in a water bilayer on Pd (111) by inelasticspectroscopy simulations

摘要

First-principles inelastic electron tunneling spectroscopy simulations give distinct signals fordifferent phases of a water bilayer on a Pd (111) surface. Based on our recent electrochemicalmodeling of the water-Pd interface, we report on elastic and inelastic scanning tunneling microscopysimulations on two ice phases. Both phases exhibit only two tunneling-active optical phonons: theone corresponding to a stretching mode at higher frequency and the rocking/wagging one at lowerfrequency. However, the inelastic efficiencies at the phonon thresholds are very different betweenphases, enabling the discrimination of ice phases on metal surfaces.