% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Esat:189751,
      author       = {Esat, Taner and Deilmann, Thorsten and Lechtenberg,
                      Benedikt and Wagner, Christian and Krüger, Peter and
                      Temirov, Ruslan and Anders, Frithjof B. and Rohlfing,
                      Michael and Tautz, Frank Stefan},
      title        = {{T}ransfering spin into an extended π orbital of a large
                      molecule},
      journal      = {Physical review / B},
      volume       = {91},
      number       = {14},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-02781},
      pages        = {144415},
      year         = {2015},
      abstract     = {By means of low-temperature scanning tunneling microscopy
                      (STM) and spectroscopy (STS), we have investigated the
                      adsorption of single Au atoms on a PTCDA monolayer
                      physisorbed on the Au(111) surface. A chemical reaction
                      between the Au atom and the PTCDA molecule leads to the
                      formation of a radical that has an unpaired electron in its
                      highest occupied orbital. This orbital is a π orbital that
                      extends over the whole Au-PTCDA complex. Because of the
                      large Coulomb repulsion in this orbital, the unpaired
                      electron generates a local moment when the molecule is
                      adsorbed on the Au(111) surface. We demonstrate the
                      formation of the radical and the existence of the local
                      moment after adsorption by observing a zero-bias
                      differential conductance peak that originates from the Kondo
                      effect. By temperature dependent measurements of the
                      zero-bias differential conductance, we determine the Kondo
                      temperature to be TK=(38±8)K. For the theoretical
                      description of the properties of the Au-PTCDA complex we use
                      a hierarchy of methods, ranging from density functional
                      theory (DFT) including a van der Waals correction to
                      many-body perturbation theory (MBPT) and the numerical
                      renormalization group (NRG) approach. Regarding the
                      high-energy orbital spectrum, we obtain an excellent
                      agreement with experiments by both spin-polarized DFT/MBPT
                      and NRG. Moreover, the NRG provides an accurate description
                      of the low-energy excitation spectrum of the spin degree of
                      freedom, predicting a Kondo temperature very close to the
                      experimental value. This is achieved by a detailed analysis
                      of the universality of various definitions of TK and by
                      taking into account the full energy dependence of the
                      coupling function between the molecule-metal complex and the
                      metallic substrate.},
      cin          = {PGI-3 / NIC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / I:(DE-Juel1)NIC-20090406},
      pnm          = {141 - Controlling Electron Charge-Based Phenomena
                      (POF3-141) / Nonequilibrium dynamics of quantum impurity
                      systems close quantum phase transitions $(hhb00_20130501)$},
      pid          = {G:(DE-HGF)POF3-141 / $G:(DE-Juel1)hhb00_20130501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000353123800002},
      doi          = {10.1103/PhysRevB.91.144415},
      url          = {https://juser.fz-juelich.de/record/189751},
}