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Here we present a thorough density functional theory study, including and excluding dispersive forces interaction description, on the adsorption and dissociation of H2 molecule on the low-index Miller Cu (111), (100), and (110) surfaces and two different surface Cu nanorows, all displaying a different number of surface nearest neighbors, nn. The computational setup has been optimized granting an accuracy...
Here we present a density-functional theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion-related terms (DFT-D) in treating the interaction of graphene and metal surfaces, exemplified by the graphene/Ni(111) system. The Perdew–Burke–Ernzerhof exchange–correlation functional is used as basis, on top of which we tested the family of Grimme corrections (D2 and D3,...
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