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Showing result 1 - 5 of 244 swedish dissertations matching the above criteria.
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1. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Abstract : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. READ MORE
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2. Bound by long-range interactions: Molecular crystals and benzene on Cu(111)
Abstract : This thesis investigates molecular systems bound by long-range interactions. Westudy molecular crystals held together by van der Waals forces and the physisorption of benzene (Bz) on Cu(111). READ MORE
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3. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation
Abstract : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. READ MORE
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4. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion
Abstract : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. READ MORE
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5. Effect of Substrate on Bottom-Up Fabrication and Electronic Properties of Graphene Nanoribbons
Abstract : Taking into account the technological demand for the controlled preparation of atomically precise graphene nanoribbons (GNRs) with well-defined properties, the present thesis is focused on the investigation of the role of the underlying metal substrate in the process of building GNRs using bottom-up strategy and on the changes in the electronic structure of GNRs induced by the GNR-metal interaction. The combination of surface sensitive synchrotron-radiation-based spectroscopic techniques and scanning tunneling microscopy with in situ sample preparation allowed to trace evolution of the structural and electronic properties of the investigated systems. READ MORE