Vibrational Frequencies of Water Adsorbed on (111) and (221) Nickel Surfaces from First Principle Calculations

Abstract

Good vibrations: Water molecules adsorbed on transition metal surfaces undergo significant changes in their vibrational modes and frequencies (see figure). The authors use ab initio calculations to rationalize IR peaks as a function of adsorption sites and cluster sizes, enabling for the first time a direct comparison of measurements and calculations.