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Using an ab initio electrochemical approach, we show that the water monolayer on Pd(111) 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...
The formation energy of an epitaxial Pd adlayer on Ni(110) was calculated as a function of the cell parameter in the [110] row direction. The optimal Pd-Pd distance is found to be 2.72 A, and the epitaxial stress energy of the monolayer at the Ni bulk parameter is estimated to be 90 meV/atom. A periodic reconstruction (Λx1) with the creation of vacancies in the palladium layer is proposed to explain...
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