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DOI: 10.5445/IR/1000046389

Simulation of Magnetic and Electronic Properties of Nanostructures

Beljakov, Igor

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.

Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Hochschulschrift
Jahr 2015
Sprache Englisch
Identifikator URN: urn:nbn:de:swb:90-463890
KITopen-ID: 1000046389
HGF-Programm 43.21.03 (POF III, LK 01)
Verlag Karlsruhe
Abschlussart Dissertation
Prüfungsdaten 09.01.2015
Schlagworte DFT, Graphene, Magnet, Transport, Nanoflakes
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