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@ARTICLE{Atodiresei:2303,
      author       = {Atodiresei, N. and Caciuc, V. and Hölscher, H. and
                      Blügel, S.},
      title        = {{A}b initio modeling of noncontact atomic force microscopy
                      imaging of benzene on {C}u(110) surface},
      journal      = {International Journal of Quantum Chemistry},
      volume       = {108},
      issn         = {0020-7602},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {PreJuSER-2303},
      pages        = {2803 - 2812},
      year         = {2008},
      note         = {Contract grant sponsor: DFG. Contract grant number: HO
                      2237/3-1 and SPP1243 Contract grant sponsor: BMBF. Contract
                      grant number: O3N8704.},
      abstract     = {The imaging of the detailed atomic structure of single
                      organic molecules adsorbed on a Surface is still a challenge
                      for noncontact atomic force microscopy (NC-AFM). To
                      investigate such a NC-AFM imaging process, we performed ab
                      initio calculations to simulate the interaction of clean
                      silicon tips with a benzene molecule adsorbed on a Cu(110)
                      surface. The apex structure of the AFM tip was modeled by
                      Si4H3 and Si4H9 Clusters. These two nanotips were approached
                      on top of three different molecular sites. The forces acting
                      on the Si4H3 nanotip are always repulsive and lead to a
                      displacement of the benzene molecule on the Cu(110) Surface.
                      On the contrary, the forces acting on the Si4H9 nanotip can
                      be attractive or repulsive depending oil the approaching
                      molecular site. In this case, the benzene molecule can bind
                      to the tip and is retracted from the surface. The different
                      behavior of the two nanotips considered in our Study is
                      analyzed in the framework of the frontier orbital theory.
                      (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108:
                      2803-2812, 2008},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT / JARA-SIM},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Chemistry, Physical / Mathematics, Interdisciplinary
                      Applications / Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000260353800008},
      doi          = {10.1002/qua.21793},
      url          = {https://juser.fz-juelich.de/record/2303},
}