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Träfflista för sökning "WFRF:(Ressel B) "

Sökning: WFRF:(Ressel B)

  • Resultat 1-3 av 3
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1.
  • Bidermane, Ieva, 1984-, et al. (författare)
  • Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines
  • 2015
  • Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 205, s. 92-97
  • Forskningsöversikt (övrigt vetenskapligt/konstnärligt)abstract
    • The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H2Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H2Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.
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2.
  • Kivimäki, A., et al. (författare)
  • Use of two-dimensional photoelectron spectroscopy in the decomposition of an inner-shell excitation spectrum broadened by super-Coster-Kronig decay
  • 2013
  • Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 88:6
  • Tidskriftsartikel (refereegranskat)abstract
    • The Ge 3p core excitation spectrum of the n-butylgermane molecule only reveals two peaks, whereas the rest of the fine structure is obscured due to the large lifetime broadenings of core-excited states. A two-dimensional presentation of resonant photoemission spectra allows us to observe some other resonances. The interpretation of experimental results is supported by ab initio calculations conducted at the four-component relativistic level of theory with full account made for spin-orbit interactions already in the zeroth-order Hamiltonian.
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3.
  • Zhang, Teng, et al. (författare)
  • Conclusively Addressing the CoPc Electronic Structure : A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study
  • 2017
  • Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 121:47, s. 26372-26378
  • Tidskriftsartikel (refereegranskat)abstract
    • The occupied and empty densities of states of cobalt phthalocyanine (CoPc) were investigated by photoelectron and X-ray absorption spectroscopies in the gas phase and in thin films deposited on a Au(111) surface. The comparison between the gas-phase results and density functional theory single-molecule simulations confirmed that the CoPc ground state is correctly described by the (2)A(1g) electronic configuration. Moreover, photon-energy-dependent valence photoemission spectra of both the gas phase and thin film confirmed the atomic character of the highest occupied molecular orbital as being derived from the organic ligand, with dominant contributions from the carbon atoms. Multiplet ligand-field theory was employed to simulate the Co L-edge X-ray absorption spectroscopy results.
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