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@ARTICLE{Bosnar:884770,
      author       = {Bosnar, Mihovil and Caciuc, Vasile and Atodiresei, Nicolae
                      and Lončarić, Ivor and Blügel, Stefan},
      title        = {{S}e intercalation between {P}t {S}e 2 and the {P}t surface
                      during synthesis of {P}t {S}e 2 by direct selenization of
                      {P}t(111)},
      journal      = {Physical review / B},
      volume       = {102},
      number       = {11},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2020-03246},
      pages        = {115427},
      year         = {2020},
      abstract     = {Using the first principles calculations, we analyze the
                      structural and electronic properties of a PtSe2 monolayer on
                      Pt substrate, obtained by direct selenization of the Pt(111)
                      surface [Wang et al., Nano Lett. 15, 4013 (2015)]. We
                      demonstrate that in order to reproduce the experimental
                      result that PtSe2 is physisorbed on the surface, the surface
                      must be passivated. We propose that this passivation is most
                      likely due to intercalation of Se atoms between PtSe2 and Pt
                      surface during the selenization process. In this case the
                      mean distance between the Se-passivated surface and PtSe2 is
                      found to be 3.24Å, which is consistent with the distance
                      that can be extracted from the scanning transmission
                      electron microscopy image of the hybrid system, and the
                      adsorption energy is found to fall into physisorption range.
                      Therefore, our findings provide an insight into the
                      synthesis of PtSe2 by direct selenization: A realistic
                      structural model should include a Se-passivated surface and
                      not a clean one.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Hybrid 2D-based interfaces from first principles
                      $(jias1e_20180501)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jias1e_20180501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000571652300006},
      doi          = {10.1103/PhysRevB.102.115427},
      url          = {https://juser.fz-juelich.de/record/884770},
}