Bocquet Marie-Laure, Lorente Nicolás
Laboratoire de Chimie, UMR 5182, ENS Lyon, Lyon 69007, France.
J Chem Phys. 2009 Mar 28;130(12):124702. doi: 10.1063/1.3089824.
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.
第一性原理非弹性电子隧穿光谱模拟给出了钯（111）表面水双层不同相的独特信号。基于我们最近对水 - 钯界面的电化学建模，我们报告了两种冰相的弹性和非弹性扫描隧道显微镜模拟。这两种相都仅表现出两个隧穿活性光学声子：一个对应于较高频率的拉伸模式，另一个对应于较低频率的摇摆/摆动模式。然而，在声子阈值处的非弹性效率在不同相之间非常不同，从而能够区分金属表面上的冰相。
