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@ARTICLE{Verberck:4248,
      author       = {Verberck, B. and Vliegenthart, G.A. and Gompper, G.},
      title        = {{O}rientational ordering in solid {C}60 fullerene-cubane},
      journal      = {The journal of chemical physics},
      volume       = {130},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-4248},
      pages        = {154510-1- 154510-14},
      year         = {2009},
      note         = {The authors thank P. Launois, J. Cambedouzou, and K. H.
                      Michel for several helpful discussions. B. V. acknowledges
                      the Research Foundation- Flanders (FWO-Vl) for a Mobility
                      Grant for his stay at the Institut fur Festkorperforschung,
                      Forschungszentrum Julich. B. V. is a Postdoctoral Fellow of
                      the Research Foundation- Flanders (FWO-Vl).},
      abstract     = {We study the structure and phase behavior of
                      fullerene-cubane C(60) x C(8)H(8) by Monte Carlo simulation.
                      Using a simple potential model capturing the icosahedral and
                      cubic symmetries of its molecular constituents, we reproduce
                      the experimentally observed phase transition from a cubic to
                      an orthorhombic crystal lattice and the accompanying
                      rotational freezing of the C(60) molecules. We elaborate a
                      scheme to identify the low-temperature orientations of
                      individual molecules and to detect a pattern of
                      orientational ordering similar to the arrangement of C(60)
                      molecules in solid C(60). Our configuration of orientations
                      supports a doubled periodicity along one of the crystal
                      axes.},
      keywords     = {J (WoSType)},
      cin          = {IFF-2 / IAS-2 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB782 / I:(DE-Juel1)IAS-2-20090406 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:19388762},
      UT           = {WOS:000265486300036},
      doi          = {10.1063/1.3098550},
      url          = {https://juser.fz-juelich.de/record/4248},
}