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@ARTICLE{Wagner:201042,
      author       = {Wagner, Christian and Fournier, Norman and Tautz, Frank
                      Stefan and Temirov, Ruslan},
      title        = {{T}he role of surface corrugation and tip oscillation in
                      single-molecule manipulation with a non-contact atomic force
                      microscope},
      journal      = {Beilstein journal of nanotechnology},
      volume       = {5},
      issn         = {2190-4286},
      address      = {Frankfurt, M.},
      publisher    = {Beilstein-Institut zur Förderung der Chemischen
                      Wissenschaften},
      reportid     = {FZJ-2015-03352},
      pages        = {202 - 209},
      year         = {2014},
      abstract     = {Scanning probe microscopy (SPM) plays an important role in
                      the investigation of molecular adsorption. The possibility
                      to probe the molecule–surface interaction while tuning its
                      strength through SPM tip-induced single-molecule
                      manipulation has particularly promising potential to yield
                      new insights. We recently reported experiments, in which
                      3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)
                      molecules were lifted with a qPlus-sensor and analyzed these
                      experiments by using force-field simulations. Irrespective
                      of the good agreement between the experiment and those
                      simulations, systematic inconsistencies remained that we
                      attribute to effects omitted from the initial model. Here we
                      develop a more realistic simulation of single-molecule
                      manipulation by non-contact AFM that includes the atomic
                      surface corrugation, the tip elasticity, and the tip
                      oscillation amplitude. In short, we simulate a full tip
                      oscillation cycle at each step of the manipulation process
                      and calculate the frequency shift by solving the equation of
                      motion of the tip. The new model correctly reproduces
                      previously unexplained key features of the experiment, and
                      facilitates a better understanding of the mechanics of
                      single-molecular junctions. Our simulations reveal that the
                      surface corrugation adds a positive frequency shift to the
                      measurement that generates an apparent repulsive force.
                      Furthermore, we demonstrate that the scatter observed in the
                      experimental data points is related to the sliding of the
                      molecule across the surface.},
      cin          = {PGI-3 / JARA-FIT},
      ddc          = {620},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000332779500001},
      doi          = {10.3762/bjnano.5.22},
      url          = {https://juser.fz-juelich.de/record/201042},
}