Sökning: "core-level"

Visar resultat 1 - 5 av 73 avhandlingar innehållade ordet core-level.

  1. 1. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell

    Författare :Ida Josefsson; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; multiconfigurational quantum chemistry; CASSCF calculations; core-level spectroscopy; x-ray photoelectron spectroscopy; x-ray absorption; resonant x-ray scattering; dye solar cells; transition metals; kemisk fysik; Chemical Physics;

    Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER

  2. 2. Adsorption of Molecules on Metal Surfaces Studied by High Resolution Core Level Photoemission

    Författare :Andreas Beutler; Synkrotronljusfysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Core level photoemission; molecules; adsorption; single crystal surfaces; metals; metal films; vibrations of adsorbed molecules; surface ordering; carbon monoxide; photoelectron spectroscopy; surface diffusion; Atomic and molecular physics; Atom- och molekylärfysik; Fysicumarkivet A:1998:Beutler;

    Sammanfattning : Various aspects of the adsorption of molecules on metal surfaces have been studied making use of different properties of high resolution core level photoemission. A thorough investigation has been performed of the ordering and the site occupancy of CO overlayers on Rh(111). CO has been shown to adsorb in on-top and three-fold-hollow sites. LÄS MER

  3. 3. Molecular overlayers on homogeneous and heterogeneous metal surfaces studied by core-level photoemission

    Författare :Maria Smedh; Fysiska institutionen; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; photoelectron spectroscopy; core-level photoemission; electron energy loss spectroscopy; single crystal surfaces; metal surfaces; heterogeneous surfaces; adsorption; adsorbed molecules; hydrocarbons; molecular vibrations; carbon monoxide; adsorption sites; adsorption energy; diffusion; dissociation; Physics; Fysik; Fysicumarkivet A:2001:Smedh;

    Sammanfattning : The main topic of this thesis is the investigation of small molecules adsorbed on metal surfaces by means of core-level photoemission spectroscopy. The thesis consists of three parts; The first group of papers concerns the effects of internal molecular vibrations on the core-level photoemission spectra. LÄS MER

  4. 4. Core Level Spectroscopy of Water and Ice

    Författare :Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Sammanfattning : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. LÄS MER

  5. 5. Probing molecular adsorbates with core level spectroscopies : Electronic structure and bonding models

    Författare :Alexander Föhlisch; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; Physics; Fysik; Physics; Fysik; fysik; Physics;

    Sammanfattning : Resonantly excited X-ray emission spectroscopy has been applied to study the valence electronic structure of molecular adsorbates in an atom specific and orbital symmetry selective manner. In combination with ab initio cluster calculations, electronic structure and bonding models have been derived. LÄS MER