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@ARTICLE{Toher:14833,
      author       = {Toher, C. and Temirov, R. and Greuling, A. and Pump, F. and
                      Kaczmarski, M. and Cuniberti, G. and Rohlfing, M. and Tautz,
                      F.S.},
      title        = {{E}lectrical transport through a mechanically gated
                      molecular wire},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {15},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-14833},
      pages        = {155402},
      year         = {2011},
      note         = {Computational facilities were provided by the Zentrum fur
                      Informationsdienste und Hochleistungsrechnen (ZIH) at TU
                      Dresden and by the Julich Supercomputing Centre at the
                      Forschungszentrum Julich. We gratefully acknowledge the
                      financial support of the Deutsche Forschungsgemeinschaft in
                      the framework of the priority program SPP 1243, the South
                      Korean Ministry of Education, Science, and Technology
                      Program, Project No. WCU ITCE No. R31-2008-000-10100-0, and
                      from ECEMP, the European Center for Emerging Materials and
                      Processes Dresden (Project No. A2).},
      abstract     = {A surface-adsorbed molecule is contacted with the tip of a
                      scanning tunneling microscope (STM) at a predefined atom. On
                      tip retraction, the molecule is peeled off the surface.
                      During this experiment, a two-dimensional differential
                      conductance map is measured on the plane spanned by the bias
                      voltage and the tip-surface distance. The conductance map
                      demonstrates that tip retraction leads to mechanical gating
                      of the molecular wire in the STM junction. The experiments
                      are compared with a detailed ab initio simulation. We find
                      that density functional theory (DFT) in the local density
                      approximation (LDA) describes the tip-molecule contact
                      formation and the geometry of the molecular junction
                      throughout the peeling process with predictive power.
                      However, a DFT-LDA-based transport simulation following the
                      nonequilibrium Green's function (NEGF) formalism fails to
                      describe the behavior of the differential conductance as
                      found in experiment. Further analysis reveals that this
                      failure is due to the mean-field description of electron
                      correlation in the local density approximation. The results
                      presented here are expected to be of general validity and
                      show that, for a wide range of common wire configurations,
                      simulations which go beyond the mean-field level are
                      required to accurately describe current conduction through
                      molecules. Finally, the results of the present study
                      illustrate that well-controlled experiments and concurrent
                      ab initio transport simulations that systematically sample a
                      large configuration space of molecule-electrode couplings
                      allow the unambiguous identification of correlation
                      signatures in experiment.},
      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:000289053300004},
      doi          = {10.1103/PhysRevB.83.155402},
      url          = {https://juser.fz-juelich.de/record/14833},
}