Sökning: "anharmonicity"

Visar resultat 1 - 5 av 13 avhandlingar innehållade ordet anharmonicity.

  1. 1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations

    Författare :Martin Andersson; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; gränsskikt; anharmonicity; Ytkemi; Surface and boundary layery chemistry; adsorbates; metal surface; density functional theory; first-principle calculations; electron spectroscopy; reflection-absorption infrared spectroscopy; vibrational spectroscpy;

    Sammanfattning : This work deals with interpretation of experimental surface spectroscopic data with the aid of first-principle calculations. Surface infrared reflection-absorption spectra as well as spectra from the electron spectroscopic methods photoemission and X-ray absorption are considered. LÄS MER

  3. 2. First Principles Modelling of Clean Energy Materials

    Författare :Pjotrs Žguns; Natalia Skorodumova; Andrei Ruban; Susanne Mirbt; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; DFT; energy; catalysis; ionic conductors; SOFC; adatom charging; anharmonicity; configurational energy; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. LÄS MER

  4. 3. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations

    Författare :Jakob Blomquist; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; magnetic resonance; supraconductors; magnetic and optical properties; electrical; Solid Surfaces; Chemistry; Kemi; Condensed matter:electronic structure; FTIR spectroscopy; DFT Cluster calculations; Anharmonicity; Photoelectron spectroscopy; relaxation; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; egenskaper elektriska; magnetiska och optiska ; supraledare; magnetisk resonans; spektroskopi; Surface and boundary layery chemistry; Ytkemi; gränsskikt;

    Sammanfattning : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. LÄS MER

  5. 4. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy

    Författare :Vasyl Yatsyna; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; far-infrared gas-phase spectroscopy; conformers; vibrational anharmonicity; infrared multiple photon dissociation; peptide structure; folded and extended peptides; hydrogen bonding;

    Sammanfattning : Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. LÄS MER

  7. 5. A First-Principles Study of Highly Anharmonic and Dynamically Disordered Solids

    Författare :Johan Klarbring; Sergei Simak; Per Eklund; Claudine Katan; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis is a first-principles theoretical investigation of solid materials with high degrees of anharmonicity. These are systems where the dynamics of the constituent atoms is too complex to be well-described by a set of uncoupled harmonic oscillators. LÄS MER