Contribution to a conference proceedings/Contribution to a book

FZJ-2018-02875

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules

Badorek, J. ; Walter, M.

2018
Forschungszentrum Jülich GmbH, Zentralbibliothek Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/18484

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.

---

Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Appears in the scientific report 2018

---

Database coverage:

---