|Keywords:||DFT, Graphene, Magnet, Transport, Nanoflakes|
|Full text PDF:||http://digbib.ubka.uni-karlsruhe.de/volltexte/documents/3455829|
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.