![]() These modifications suggest a systematic verification of the surface properties when a dispersion correction is included. Surface energies, work functions and interlayer distances of closed packed surfaces, Al(111), Cu(111), Au(111) and magnetic Ni(111), Co(0001) and Fe(110), are also strongly affected by the dispersion forces. Regarding bulk properties, general trends are found for the lattice parameter, cohesive energy and magnetic moment variations when the vdW correction is introduced. Al, Cu, Au, Ni, Co and Fe, with respect to standard GGA–DFT and experiments. In this framework, the behavior of two widely used vdW corrected DFT methods (DFT-D2 and vdW–DF/optB86b) has been evaluated on six metals, i.e. ![]() These interactions, varying as 1/ r6 decay 1, are missing in standard exchange-correlation (XC) functionals used in density functional theory (DFT). However, the systematic use of dispersion forces to model metallic surfaces could lead to less accurate results than the standard DFT and the effect of these corrections on the metal properties should be properly evaluated. Introduction London dispersion forces, usually referred as van der Waals (vdW) forces, originate from the instantaneous interaction between dipoles induced by charge fluctuation. State-of-the-art van der Waals (vdW) corrected density functional theory (DFT) is routinely used to overcome the failure of standard DFT in the description of molecule/surface long range interactions.
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