Search for dissertations about: "ORBITALS"

Showing result 1 - 5 of 117 swedish dissertations containing the word ORBITALS.

  2. 1. Ultrafast Probing of CO Reactions on Metal Surfaces : Changes in the molecular orbitals during the catalysis process

    Author : Jörgen Gladh; Henrik Öström; Nils Mårtensson; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Hetrogenous catalysis; CO; transition metals; Ultrafast probing; oxidation; desorption; dissociation; kemisk fysik; Chemical Physics;

    Abstract : This thesis presents experimental studies of three different chemical reaction steps relevant for heterogeneous catalysis: dissociation, desorption, and oxidation. CO on single-crystal metal surfaces was chosen as the model systems. READ MORE

  4. 2. Angle-Dependent Electron Spectroscopy Studies of C60 Compounds and Carbon Nanotubes

    Author : Joachim Schiessling; P. A. Brühwiler; J. Nordgren; Hans-Peter Steinrück; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; fullerenes; C60; K3C60; multi-walled carbon nanotubes; molecules; clusters; electron spectroscopy; synchrotron radiation; x-ray absorption; x-ray emission; molecular orbitals; charge transfer; electron correlation; surface physics; Fysik; Physics; Fysik;

    Abstract : Fullerenes have been shown to constitute a prototypical building block for truly nanometer-sized devices and exotic nanounit-based materials, e.g., high-temperature superconductors. READ MORE

  5. 3. Computational Atomic Structures Toward Heavy Element Research

    Author : Sacha Schiffmann; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Atoms; electron correlation; relativity; Quantum mechanics; calculations; natural orbitals; isotope shifts; hyperfine structures; transition parameters; Landé g factor; Fysicumarkivet A:2021:Schiffmann;

    Abstract : We are interested in complex electronic structures of various atomic and ionics systems. We use an ab initioapproach, the multiconfigurational Dirac-Hartree-Fock (MCDHF), to compute atomic structures and properties. READ MORE

  6. 4. Theoretical methods for the electronic structure and magnetism of strongly correlated materials

    Author : Inka L. M. Locht; Igor Di Marco; Silke Biermann; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; dynamical mean field theory DMFT ; Hubbard I approximation; strongly correlated systems; rare earths; lanthanides; photoemission spectra; ultrafast magnetization dynamics; analytic continuation; Padé approximant method; two-particle Green s functions; linear muffin tin orbitals LMTO ; density functional theory DFT ; cerium; stacking fault energy.; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this work we study the interesting physics of the rare earths, and the microscopic state after ultrafast magnetization dynamics in iron. Moreover, this work covers the development, examination and application of several methods used in solid state physics. The first and the last part are related to strongly correlated electrons. READ MORE

  7. 5. Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation

    Author : Inka Laura Marie Locht; Igor Di Marco; Olle Eriksson; Annalisa Fasolino; Mikhail I. Katsnelson; Tim Wehling; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Lantanides; rare earths; cohesive properties; volume; bulk modulus; magnetism; magnetic properties; photoemission spectroscopy; XPS; BIS; Hubbard I Approximation; DMFT; DFT; RSPt; Full Potential Linear Muffin-tin orbitals; 4f electrons; localization; bonding; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : We describe the rare-earth elements using the Hubbard I approximation. We show that the theory reproduces the cohesive properties, like the volume and bulk modulus, and we find an excellent agreement between theory and experiment for the (inverse) photo emission spectra of the valence band. READ MORE