Search for dissertations about: "dft molecular crystals"
Showing result 1 - 5 of 9 swedish dissertations containing the words dft molecular crystals.
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1. 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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2. Electronic Structure and Transport Properties of Carbon Based Materials
Abstract : In the past decade the interest in molecular electronic devices has escalated. The synthesis of molecular crystals has improved, providing single crystals or thin films with mobility comparable with or even higher than amorphous silicon. Their mechanical flexibility admits new types of applications and usage of electronic devices. READ MORE
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3. Theoretical description of Ti and Ti alloys from first principles
Abstract : Modern world is known for many advanced technologies and solutions to complex problems. Technical progress runs at high speed. In order to most effectively use materials, given to us by Nature, it is important to know their properties. To do laboratory experiments is often too expensive and time consuming. READ MORE
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4. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE
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5. Structural Properties of Palladium-Manganese Alloys
Abstract : Structural properties of adsorbed overlayers on well-defined single crystals and of Palladium-Manganese surface alloys formed on Pd(100) have been investigated using synchrotron-based photoemission, scanning tunneling microscopy and Fourier-transform infrared spectroscopy. The experimental valence electronic structure of PdMn systems on Pd(100) is compared to density functional calculations (DFT). READ MORE