Search for dissertations about: "electronic structure hydrogen"
Showing result 1 - 5 of 98 swedish dissertations containing the words electronic structure hydrogen.
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1. Electronic Transport in Materials
Abstract : Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. Ab initio total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. READ MORE
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2. Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics
Abstract : Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. READ MORE
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3. 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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4. Structural, Electronic and Mechanical Properties of Advanced Functional Materials
Abstract : The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage. READ MORE
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5. Electronic Transport in Strained Materials
Abstract : In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.In transition metals trends are reproduced without adjustable parameters. READ MORE