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@ARTICLE{Kpers:837941,
      author       = {Küpers, Michael and Konze, Philipp M. and Maintz, Stefan
                      and Steinberg, Simon and Mio, Antonio M. and
                      Cojocaru-Mirédin, Oana and Zhu, Min and Müller, Merlin and
                      Luysberg, Martina and Mayer, Joachim and Wuttig, Matthias
                      and Dronskowski, Richard},
      title        = {{U}nexpected {G}e-{G}e {C}ontacts in the
                      {T}wo-{D}imensional {G}e 4 {S}e 3 {T}e {P}hase and
                      {A}nalysis of {T}heir {C}hemical {C}ause with the {D}ensity
                      of {E}nergy ({DOE}) {F}unction},
      journal      = {Angewandte Chemie / International edition},
      volume       = {56},
      number       = {34},
      issn         = {1433-7851},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2017-06702},
      pages        = {10204 - 10208},
      year         = {2017},
      abstract     = {A hexagonal phase in the ternary Ge–Se–Te system with
                      an approximate composition of GeSe0.75Te0.25 has been known
                      since the 1960s but its structure has remained unknown. We
                      have succeeded in growing single crystals by chemical
                      transport as a prerequisite to solve and refine the Ge4Se3Te
                      structure. It consists of layers that are held together by
                      van der Waals type weak chalcogenide–chalcogenide
                      interactions but also display unexpected Ge–Ge contacts,
                      as confirmed by electron microscopy analysis. The nature of
                      the electronic structure of Ge4Se3Te was characterized by
                      chemical bonding analysis, in particular by the newly
                      introduced density of energy (DOE) function. The Ge–Ge
                      bonding interactions serve to hold electrons that would
                      otherwise go into antibonding Ge–Te contacts.},
      cin          = {ER-C-1 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ER-C-1-20170209 / $I:(DE-82)080012_20140620$},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)
                      / Quantum chemistry of chalcogenide nanocrystals for
                      phase-change memories and other applications
                      $(jara0033_20161101)$},
      pid          = {G:(DE-HGF)POF3-143 / $G:(DE-Juel1)jara0033_20161101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000407173600031},
      pubmed       = {pmid:28194844},
      doi          = {10.1002/anie.201612121},
      url          = {https://juser.fz-juelich.de/record/837941},
}