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The structural, electronic and surface properties of the mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates were studied through periodic calculations performed at the density functional theory (DFT) level, using three different exchange-correlation functionals.The hybrid functional PBE0 was found to be the best one to describe both geometric and electronic features of bulk LiNaCO...
DFT calculations have been performed on the adsorption of NH 3 on Ni(111) to obtain information on the structure of the absorbed species, the nature of the chemical interactions between the adsorbate and the surface and the structure of multilayers formed at high coverage. A cluster model, using localized basis functions as well as an approach based on plane waves and periodic boundary conditions...
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