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@ARTICLE{Caciuc:46412,
      author       = {Caciuc, V. and Blügel, S. and Hölscher, H.},
      title        = {{A}b initio investigation of {NC}-{AFM} image contrast on
                      {I}n{A}s(110) surface},
      journal      = {Physical review / B},
      volume       = {72},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-46412},
      pages        = {035423},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {In the present work we report ab initio pseudopotential
                      calculations based on density functional theory to
                      investigate the noncontact atomic force microscopy (NC-AFM)
                      image contrast on the InAs(110) (1 x 1) surface. The
                      foremost tip structure is modeled by a SiH3 tip. The effect
                      of the tip-induced surface relaxations on the calculated
                      forces was investigated for the tip above As and In atoms.
                      The force curves corresponding to these vertical scans show
                      an hysteretic behavior and this effect causes an energy
                      dissipation of 0.3 (tip on top of As) and 1.8 eV (tip on top
                      of In), respectively. The presence of this hysteresis
                      suggests that stable NC-AFM images can be obtained for
                      tip-sample distances before this instability. In this stable
                      regime the force curves obtained for perturbed (due to
                      tip-sample interaction) and unperturbed InAs(110) surface
                      exhibit the same qualitative behavior. From the calculated
                      forces for the unperturbed InAs(110) surface on a large
                      number of grid points in real space we obtained maps of
                      constant frequency shifts. The influence of long-range van
                      der Waals forces on the simulated AFM images due to the
                      macroscopic part of the tip was taken into account by an
                      empirical model. The overall structure and the corrugation
                      of the simulated NC-AFM images are in good agreement with
                      the experimental results and allow us to explain the
                      experimentally observed features of the image contrast
                      mechanism on the basis of the calculated short-range
                      chemical tip-sample interaction forces.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000230890200167},
      doi          = {10.1103/PhysRevB.72.035423},
      url          = {https://juser.fz-juelich.de/record/46412},
}