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  • 1.
    Andersson, Kerstin
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).
    The electronic spectrum of C602020In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 739, p. 1-5, article id 136976Article in journal (Refereed)
    Abstract [en]

    Using the CASSCF/CASPT2 methodology the electronic transitions HOMO → LUMO, HOMO → LUMO+1, HOMO-1 → LUMO and HOMO-2 → LUMO are determined for C60.Comparison to experiment suggests an accuracy better than 0.3 eV. Some illustrative examples are (with experimental data within parentheses) the first excited state, 3T2g, at 1.54 eV (1.60 eV), the two lowest-lying 1T1u states (for spin- and symmetry-allowed transitions) at 3.09 eV (3.08 eV) and 3.19 eV (3.30 eV) and the lowest singlet excited states (1Gg, 1T1g, 1T2g , 1Hg) at [1.84, 1.95] eV (1.90 eV with mainly 1Gg and 1T1g and minor 1T2g character).

  • 2.
    Anselmo, Ana Sofia
    et al.
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering. Karlstad University, Faculty of Technology and Science, Materials Science.
    Dzwilewski, Andrzej
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).
    Svensson, Krister
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Moons, Ellen
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Photodegradation of the electronic structure of PCBM and C60 films in air2016In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 652, p. 220-224Article in journal (Refereed)
    Abstract [en]

    Fullerenes are common electron acceptors in organic solar cells. Here the photostability in air of the electronic structures of spin-coated PCBM ([6,6]-phenyl-C61-butyric acid methyl ester) and evaporated C60 films are studied using ultraviolet photoelectron spectroscopy (UPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. After exposing these materials in air to simulated sunlight, the filled and empty molecular orbitals are strongly altered, indicating that the conjugated π-system of the C60-cage has degraded. Even a few minutes in normal lab light induces changes. These results stress the importance of protecting fullerene-based films from light and air during processing, operation, and storage.

  • 3.
    Brumboiu, Iulia
    et al.
    Department of Physics and Astronomy, Uppsala University.
    Anselmo, Ana Sofia
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Brena, Barbara
    Department of Physics and Astronomy, Uppsala University.
    Dzwilewski, Andrzej
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Svensson, Krister
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Moons, Ellen
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Near-edge X-ray Absorption Fine Structure Study of the C60-derivative PCBM2013In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 568-569, p. 130-134Article in journal (Refereed)
    Abstract [en]

    The fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester plays a key role for electron transport in polymer solar cells. We have studied the unoccupied molecular orbitals of PCBM by near edge X-ray absorption fine structure spectroscopy and were able to assign the main resonances to molecular moieties by comparison with calculated sum spectra of individual carbons. We analyzed specifically the origin of the high-energy shoulder to the first π-resonance and identified contributions from the lowest-energy transition of a specific carbon in the phenyl and from transitions to higher unoccupied orbitals of the unmodified carbons in the C60-cage.

  • 4.
    Zhang, Hanmin
    et al.
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Gustafsson, Jörgen
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    Johansson, Lars
    Karlstad University, Faculty of Technology and Science, Department of Physics and Electrical Engineering.
    STM study of the electronic structure of PTCDA on Ag/Si(111)-√3×√32010In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 485, no 1-3, p. 69-76Article in journal (Refereed)
    Abstract [en]

    PTCDA molecules were evaporated onto the Ag/Si(111)-√3×√3 surface. Simple HOMO and LUMO models have been made to explain the STM images of the square and herringbone phases. The charge transfer from the substrate and the H-bonding between the molecules play crucial roles for the formation of these phases. We found that their electronic structures are strongly modified by the moleculesubstrate and intermolecular interactions. As a result, the HOMO-LUMO gaps of the PTCDA films are different for different phases and thicknesses. The increase in the HOMO-LUMO gaps with film thicknesses is discussed based on the surface and the interface polarization effect

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