Effect of van der Waals corrections on DFT-computed metallic surface properties

Abstract

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. 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. In this framework, the behavior of two widely used vdW corrected DFT methods (DFT-D2 andvdW–DF/optB86b) has been evaluated on six metals, i.e. Al, Cu, Au, Ni, Co and Fe, with respect to standardGGA–DFT and experiments. Regarding bulk properties, general trends are found for the lattice parameter, cohesive energy and magnetic moment variations when thevdW correction is introduced. 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. These modifications suggest a systematic verification of the surface properties when a dispersion correction is included.