Abstract
First-principles calculations of Cu(001) free-standing thin films have been performed to investigate the oscillatory quantum size effects exhibited in surface energy, work function, atomic relaxation, and adsorption energy of a cesium adsorbate. Quantum well states have been identified and clarified at particular k points corresponding to the stationary extrema in the bulk Brillouin zone, and are in good agreement with experimental observations. The calculated surface energetics and geometry relaxations clearly feature quantum oscillations as a function of the film thickness, with oscillation periods characterized by a superposition of long and short length scales. Furthermore, we have investigated Cs adsorption onto Cu(001) thin films as a function of the film thickness. Our systematically calculated results clearly show large-amplitude quantum oscillations in adsorption energetics, which may be used to tailor catalysis, chemical reactions, and other surface processes in nanostructured materials.
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