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@ARTICLE{Antons:53407,
      author       = {Antons, A. and Berger, R. and Schroeder, K. and
                      Voigtländer, B.},
      title        = {{S}tructure of steps on {A}s-passivated {S}i(111): {A}b
                      initio calculations and scanning tunneling microscopy},
      journal      = {Physical review / B},
      volume       = {73},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-53407},
      pages        = {125327},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The structures of terrace steps on As-covered Si(111) are
                      examined using ab initio calculations. In scanning tunneling
                      microscope (STM) images, two orientations of steps are found
                      to terminate As-covered Si islands after annealing: [11 (2)
                      over bar] and [(11) over bar2]. Total energy calculations
                      and simulations of STM images yield detailed information on
                      the atomic structures of the steps: In the lowest-energy
                      configuration for both orientations, surplus As atoms
                      replace any exposed Si atoms at the steps. The As atoms
                      rearrange to establish a threefold coordination. For [11 (2)
                      over bar] steps the atom positions of the relaxed
                      configuration are very close to the ideal bulk positions,
                      but for [(11) over bar2] steps the terminating As atoms form
                      dimers in front of the steps. The different atomic
                      structures of the two step orientations clearly show up in
                      the simulated STM images for negative bias (occupied states
                      imaged), the STM images for positive bias (unoccupied
                      states) are much less distinctive. All features of existing
                      experimental positive-bias STM images can be explained by an
                      analysis of the electronic local density of states. With the
                      calculated step energies we construct a phase diagram for
                      the equilibrium shape of As-covered islands. In the
                      accessible range of As chemical potentials between As bulk
                      and As-4 molecules, we expect either triangular islands
                      terminated by [11 (2) over bar] steps or hexagons with long
                      edges of [11 (2) over bar] orientation and short ones with
                      [(11) over bar2] orientation.},
      keywords     = {J (WoSType)},
      cin          = {CNI / IFF-TH-III / ISG-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB381 / I:(DE-Juel1)VDB32 / I:(DE-Juel1)VDB43},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000236467400074},
      doi          = {10.1103/PhysRevB.73.125327},
      url          = {https://juser.fz-juelich.de/record/53407},
}