Simulation of Magnetic and Electronic Properties of Nanostructures
Institution: | Universität Karlsruhe |
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Department: | |
Year: | 2015 |
Keywords: | DFT, Graphene, Magnet, Transport, Nanoflakes |
Record ID: | 1114045 |
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.