Seminarium "Teoria i Modelowanie Nanostruktur"

In this lecture, I will present the results of influence of Ni(111) substrate on the hydrogenated and fluorinated graphene layer and will show its impact on energetics, electronic and magnetic properties of such system. For these studies, I employ the density functional theory (DFT) based numerical packages. All of these calculations are done in the framework of the adiabatic-connection fluctuation-dissipation theorem (AC-FDT) in the random phase approximation (RPA), which have been proved to lead to natural inclusion of the nonlocal van der Waals interactions implemented in the VASP package. The comparison between the AC-FDT method and recently published results based on the semi-empirical vdW functionals and force-field corrections, known as a family of DFT-D, will be considered