Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-9136
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dc.contributor.advisorFyta, Maria (Jun. Prof. Dr.)-
dc.contributor.authorAdhikari, Bibek-
dc.date.accessioned2017-05-18T06:47:06Z-
dc.date.available2017-05-18T06:47:06Z-
dc.date.issued2017de
dc.identifier.other488746973-
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/9153-
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-91534de
dc.identifier.urihttp://dx.doi.org/10.18419/opus-9136-
dc.description.abstractQuantum simulation is an invaluable tool to researchers from various fields of scientific research. It allows the investigation of various complex condensed matter in the regimes of physics, chemistry, and biology. In this work, we focused our attention in unraveling the physical, chemical, electronic, transport, and optical properties of diamondoids and their complexes through quantum simulations. We have implemented a bottom-up approach where we move from the doping and functionalization of single diamondoids up to the diamondoid-based molecular devices. Naturally, diamondoids have been extracted from petroleum and also have been synthesized in the lab. These diamondoids are hydrogen terminated carbon cage-like structures which have lattice structure similar to diamond. As a result, they are found to be as rigid and stiff as diamonds and are comparable to the stiffness of graphite and carbon nanotubes. In addition to their strong physical properties, they are also the building blocks for important drugs. Furthermore, because they have a negative electron affinity, they are potentially useful in molecular electronics and electron-emitting devices.en
dc.language.isoende
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.subject.ddc530de
dc.titleElectronic, adsorption, and transport properties of diamondoid-based complexesen
dc.typedoctoralThesisde
ubs.dateAccepted2017-03-24-
ubs.fakultaetMathematik und Physikde
ubs.institutInstitut für Computerphysikde
ubs.publikation.seitenxvii, 119de
ubs.publikation.typDissertationde
ubs.thesis.grantorStuttgart Research Centre for Simulation Technology (SRC SimTech)de
Appears in Collections:08 Fakultät Mathematik und Physik

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