Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study.

Cooperite (PtS) is one of the main sources of platinum in the world and has not been given much attention, in particular from the computational aspect. Besides, the surface stability of cooperite is not fully understood, in particular the preferred surface cleavage. In the current study, we employed computer modeling methods within the plane-wave framework of density functional theory with dispersion correction and the parameter to correctly predict the bulk and surface properties.