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@ARTICLE{Brumme:20702,
      author       = {Brumme, T. and Neucheva, O.A. and Toher, C. and Gutiérrez,
                      R. and Weiss, C. and Temirov, R. and Greuling, A. and
                      Kaczmarski, M. and Rohlfing, M. and Tautz, F.S. and
                      Cuniberti, G.},
      title        = {{D}ynamical bistability of single-molecule junctions: {A}
                      combined experimental and theoretical study of {PTCDA} on
                      {AG}(111)},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-20702},
      pages        = {115449},
      year         = {2011},
      note         = {This work has been supported by the German Priority Program
                      "Quantum Transport at the Molecular Scale (SPP1243)." The
                      authors acknowledge the Center for Information Services and
                      High Performance Computing (ZIH) at the Dresden University
                      of Technology for computational resources. G.C. acknowledges
                      the South Korean Ministry of Education, Science, and
                      Technology Program, Project WCU ITCE No.
                      R31-2008-000-10100-0. T. B. would like to acknowledge an
                      especially fruitful discussion with Florian Pump.},
      abstract     = {The dynamics of a molecular junction consisting of a PTCDA
                      molecule between the tip of a scanning tunneling microscope
                      and a Ag(111) surface have been investigated experimentally
                      and theoretically. Repeated switching of a PTCDA molecule
                      between two conductance states is studied by low-temperature
                      scanning tunneling microscopy for the first time and is
                      found to be dependent on the tip-substrate distance and the
                      applied bias. Using a minimal model Hamiltonian approach
                      combined with density-functional calculations, the switching
                      is shown to be related to the scattering of electrons
                      tunneling through the junction, which progressively excite
                      the relevant chemical bond. Depending on the direction in
                      which the molecule switches, different molecular orbitals
                      are shown to dominate the transport and thus the vibrational
                      heating process. This in turn can dramatically affect the
                      switching rate, leading to nonmonotonic behavior with
                      respect to bias under certain conditions. In this work,
                      rather than simply assuming the density of states to be
                      constant as in previous works, it was modeled by
                      Lorentzians. This allows for the successful description of
                      this nonmonotonic behavior of the switching rate, thus
                      demonstrating the importance of modeling the density of
                      states realistically.},
      keywords     = {J (WoSType)},
      cin          = {PGI-3 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000295220300016},
      doi          = {10.1103/PhysRevB.84.115449},
      url          = {https://juser.fz-juelich.de/record/20702},
}