Abstract
Using an ab initio electrochemical approach, we show that the water monolayer on Pd(1 1 1) undergoes a first order transition as the surface charge is tuned, with a phase equilibrium between two modified ice structures on opposite charged substrates. These findings refine the classical H-down and H-up configurations by invoking a permanent charged surface. We explore the experimental consequences of this phase behaviour on scanning tunneling microscopy (STM) with STM simulations. A strong dependence of the topographic contrast with surface charge (or equivalently STM potential) is exhibited allowing to reinterprete recent experimental observations.
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