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000845659 037__ $$aFZJ-2018-02875
000845659 041__ $$aEnglish
000845659 1001_ $$0P:(DE-HGF)0$$aBadorek, J.$$b0
000845659 1112_ $$aNIC Symposium 2018$$cJülich$$d2018-02-22 - 2018-02-23$$wGermany
000845659 245__ $$aComputational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules
000845659 260__ $$aJülich$$bForschungszentrum Jülich GmbH, Zentralbibliothek$$c2018
000845659 29510 $$aNIC Symposium 2018
000845659 300__ $$a263-268
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000845659 4900_ $$aNIC Series$$v49
000845659 520__ $$aDispersion 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.
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000845659 7001_ $$0P:(DE-HGF)0$$aWalter, M.$$b1
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