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@ARTICLE{Verberck:14580,
      author       = {Verberck, B. and Cambedouzou, J. and Vliegenthart, G.A. and
                      Gompper, G. and Launois, P.},
      title        = {{A} {M}onte {C}arlo study of {C}(70) molecular motion in
                      {C}(70)@{SWCNT} peapods},
      journal      = {Carbon},
      volume       = {49},
      issn         = {0008-6223},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-14580},
      pages        = {2007 - 2021},
      year         = {2011},
      note         = {Helpful discussions with K.H. Michel, P.-A. Albouy and C.
                      Bousige are greatly acknowledged. This work was financially
                      supported by the Research Foundation - Flanders (FWO-Vl).
                      B.V. is a Postdoctoral Fellow of the Research Foundation
                      Flanders (FWO-VI).},
      abstract     = {We present Monte Carlo simulations of chains of C-70
                      molecules encapsulated in a single-walled carbon nanotube
                      (SWCNT). For various tube radii R (6.5 angstrom <= R <= 7.5
                      angstrom), we analyze rotational and translational motion of
                      the C-70 molecules, as a function of temperature. Apart from
                      reproducing the experimentally well-established lying and
                      standing molecular orientations for small and large tube
                      radii, respectively, we observe, depending on the tube
                      diameter, a variety of molecular motions, orientational
                      flipping of lying molecules, and the migration of molecules
                      resulting in a continual rearrangement of the C-70 molecules
                      in clusters of varying lengths. With increasing temperature,
                      the evolution of the pair correlation functions reveals a
                      transition from linear harmonic chain behavior to a
                      hard-sphere liquid, making C-70@SWCNT peapods tunable
                      physical realizations of two well-known one-dimensional
                      model systems. (C) 2011 Elsevier Ltd. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {ICS-2 / IAS-2},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-2-20110106 / I:(DE-Juel1)IAS-2-20090406},
      pnm          = {BioSoft: Makromolekulare Systeme und biologische
                      Informationsverarbeitung},
      pid          = {G:(DE-Juel1)FUEK505},
      shelfmark    = {Chemistry, Physical / Materials Science, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000288689900025},
      doi          = {10.1016/j.carbon.2011.01.027},
      url          = {https://juser.fz-juelich.de/record/14580},
}