TY  - CONF
AU  - Badorek, J.
AU  - Walter, M.
TI  - Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules
VL  - 49
CY  - Jülich
PB  - Forschungszentrum Jülich GmbH, Zentralbibliothek
M1  - FZJ-2018-02875
T2  - NIC Series
SP  - 263-268
PY  - 2018
AB  - 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.
T2  - NIC Symposium 2018
CY  - 22 Feb 2018 - 23 Feb 2018, Jülich (Germany)
Y2  - 22 Feb 2018 - 23 Feb 2018
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/845659
ER  -