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@PHDTHESIS{Zamborlini:850285,
      author       = {Zamborlini, Giovanni},
      title        = {{O}rganic-{M}etal {H}ybrid {I}nterfaces at the {M}esoscopic
                      {S}cale},
      volume       = {55},
      school       = {Universität Duisburg},
      type         = {Dissertation},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2018-04327},
      isbn         = {978-3-95806-328-0},
      series       = {Schriften des Forschungszentrums Jülich. Reihe Information
                      / Information},
      pages        = {xi, 133 S.},
      year         = {2018},
      note         = {Universität Duisburg, Diss., 2018},
      abstract     = {The molecule-substrate interaction plays a key role in
                      controlling charge injection in organic based devices.
                      Charge transfer at the molecule-metal interface strongly
                      affects the overall physical and magnetic properties of the
                      system, and ultimately the device performance. This thesis
                      reports theoretical and experimental evidence of an
                      unexpectedly high charge transfer rate to nickel tetraphenyl
                      porphyrin (NiTPP) molecules adsorbed on Cu(100). The
                      exceptional charge transfer leads to the filling of the
                      unoccupied orbitals up to LUMO+3. As a consequence of this
                      strong interaction with the substrate, the resulting
                      adsorption geometry is highly distorted. For this reason,
                      scanning tunneling spectroscopy cannot reliably probe the
                      states related to the macrocycle. Molecular orbital
                      tomography, instead, provides access to the NiTPP macrocycle
                      electronic states and determine the reordering and filling
                      of the LUMOs upon adsorption. The overall energy level
                      alignment of the molecular states, upon adsorption on the
                      metal surface, is shown to be only weakly dependent on the
                      metal ion within the porphyrin, as well as on the symmetry
                      of the crystalline substrate. On the other hand, the
                      molecule-substrate interaction is weaker when CoTPP and
                      NiTPP are deposited on the Ag(110) surface in comparison to
                      Cu substrate, resulting in the filling of only the
                      degenerate LUMO and LUMO+1. The control over the
                      molecule-substrate interaction can also be achieved by
                      functionalization of the organic layer with a proper axial
                      ligand. We show in this work that exposure of the
                      NiTPP/Cu(100) to nitric oxide weakens this interaction:
                      while the charge transfer rate between the Ni porphyrin and
                      the copper surface is reduced, a new electronic state,
                      related to the NO-NiTPP complex, appear in the valence band.
                      Notably, for the first time, we propose here a
                      $\textit{cis}$-dinitrosyl ligation mechanism between the NO
                      molecules and the porphyrin layer, leading to the formation
                      of (NO)$_{2}$-NiTPP complex already at room temperature.},
      cin          = {PGI-6},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {522 - Controlling Spin-Based Phenomena (POF3-522)},
      pid          = {G:(DE-HGF)POF3-522},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)11},
      url          = {https://juser.fz-juelich.de/record/850285},
}