Simulation of Magnetic and Electronic Properties of Nanostructures

In the first part of this thesis I utilize density functional methods to simulate a previously unreported kind of single-molecule magnets with spin-crossover effect, which consist of a single 5d transition metal magnetic center adsorbed on a graphene nanoflake. In the second part I apply DFT to explain the stability of the [Au14(PPh3)8](NO3)4 nanocluster. The third part is dedicated to method development for electron transport simulation in mesoscopic two-dimensional nanodevices.