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@ARTICLE{Caciuc:865132,
      author       = {Caciuc, Vasile and Atodiresei, Nicolae and Blügel, Stefan},
      title        = {{A}b initio study of magnetic nanopatterning of a hybrid
                      transition metal dichalcogenides/{I}r(111) system via
                      magnetic clusters},
      journal      = {Physical review materials},
      volume       = {3},
      number       = {9},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2019-04684},
      pages        = {094002},
      year         = {2019},
      abstract     = {In this theoretical study we scrutinized how the
                      interaction between a magnetic cluster made of three Fe
                      atoms and a MoS2 monolayer adsorbed on Ir(111) reciprocally
                      modifies their structural, electronic, and magnetic
                      properties. From the structural point of view, the sulfur
                      atom directly coordinated by the Fe cluster is pulled out of
                      MoS2 on Ir(111) while this behavior is not present for a
                      freestanding MoS2 single layer. Interestingly, this
                      observation implies that Ir(111) catalyzes such a structural
                      change in MoS2 upon the magnetic cluster adsorption. Besides
                      this, from the magnetic point of view, the sulfur atom
                      lifted from the transition metal dichalcogenide (TMD)
                      monolayer acquires a small magnetic moment and forms
                      together with the Fe atoms a reactive local heterogeneous
                      chalcogene–transition metal magnetic unit that can be
                      employed to functionalize TMD-based hybrid systems.},
      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:000485204900001},
      doi          = {10.1103/PhysRevMaterials.3.094002},
      url          = {https://juser.fz-juelich.de/record/865132},
}