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@INPROCEEDINGS{Badorek:845659,
      author       = {Badorek, J. and Walter, M.},
      title        = {{C}omputational {S}tudy of the {I}nteraction of {P}ristine
                      and {D}efective {C}arbon {N}anotubes with {O}rganic
                      {M}olecules},
      volume       = {49},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH, Zentralbibliothek},
      reportid     = {FZJ-2018-02875},
      series       = {NIC Series},
      pages        = {263-268},
      year         = {2018},
      comment      = {NIC Symposium 2018},
      booktitle     = {NIC Symposium 2018},
      abstract     = {Dispersion corrected density functional theory as
                      implemented in the massively parallel open source GPAW code
                      mainly written in the python language was used to model new
                      emerging carbon fibre precursors. The latter are based on
                      carbon nanotubes and lignin. We analysed the noncovalent
                      forces that occur on the interface between carbon nanotubes
                      and various model molecules. Additionally, we investigated
                      the effect of nanotube-oxidation on the force interplay. We
                      found that dispersive interactions are the key driving force
                      for noncovalent attraction. Nanotube-oxidation if overdone
                      is detrimental to the overall attraction and should thus
                      only be utilised sparsely.},
      month         = {Feb},
      date          = {2018-02-22},
      organization  = {NIC Symposium 2018, Jülich (Germany),
                       22 Feb 2018 - 23 Feb 2018},
      cin          = {NIC},
      cid          = {I:(DE-Juel1)NIC-20090406},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/845659},
}