Sökning: "NATURAL SCIENCES Physics Condensed matter physics Electronic structure"

Visar resultat 1 - 5 av 244 avhandlingar innehållade orden NATURAL SCIENCES Physics Condensed matter physics Electronic structure.

  1. 1. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations

    Författare :Iulia Emilia Brumboiu; Barbara Brena; Biplab Sanyal; Olle Eriksson; Jakob Schiøtz; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; materials theory; electronic structure; photoelectron spectroscopy; near-edge X-ray absorption fine structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Materialvetenskap; Materials Science;

    Sammanfattning : 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. LÄS MER

  3. 2. Bound by long-range interactions: Molecular crystals and benzene on Cu(111)

    Författare :Kristian Berland; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; DFT; diffusion barriers; sparse matter; platonic hydrocarbons; molecular crystals; van der Waals density functional vdW-DF ; van der Waals forces; London-dispersion forces; self-assembly; hexamine; molecular overlayers; electronic structure; Friedel oscillations; soft matter; surface-mediated interactions; physiosorption;

    Sammanfattning : 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). LÄS MER

  4. 3. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation

    Författare :Carlos Ortiz; Olle Eriksson; Mattias Klintenberg; Richard A. London; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Condense matter theory; electronic structure; quasiparticles; GW theory; molecular dynamics; Boltzmann transport; electron transport; impact ionization; structural damage; dielectric response; structural biology; radiation detectors; scintillators; positron emission tommography; Electronic structure; Elektronstruktur; Semiconductor physics; Halvledarfysik; Biological physics; Biologisk fysik; Critical phenomena phase transitions ; Kritiska fenomen fasövergångar ; Functional materials; Funktionella material; Materiefysik; Physics of Matter;

    Sammanfattning : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. LÄS MER

  5. 4. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion

    Författare :Maxime van den Bossche; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; core-level spectroscopy; heterogeneous catalysis; PdO 101 ; palladium oxide; methane oxidation; microkinetic modelling; density functional theory;

    Sammanfattning : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. LÄS MER

  7. 5. Effect of Substrate on Bottom-Up Fabrication and Electronic Properties of Graphene Nanoribbons

    Författare :Konstantin Simonov; Olof Karis; Nils Mårtensson; Alexei Preobrajenski; Alessandro Baraldi; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; graphene nanoribbons; bottom-up; substrate; metal contact; electronic structure; electron doping; PES; ARPES; NEXAFS; STM; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : Taking into account the technological demand for the controlled preparation of atomically precise graphene nanoribbons (GNRs) with well-defined properties, the present thesis is focused on the investigation of the role of the underlying metal substrate in the process of building GNRs using bottom-up strategy and on the changes in the electronic structure of GNRs induced by the GNR-metal interaction. The combination of surface sensitive synchrotron-radiation-based spectroscopic techniques and scanning tunneling microscopy with in situ sample preparation allowed to trace evolution of the structural and electronic properties of the investigated systems. LÄS MER