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O: Fachverband Oberflächenphysik

O 38: Semiconductor Substrates

O 38.3: Poster

Dienstag, 17. März 2015, 18:15–21:00, Poster A

First-principles study of covalent and noncovalent functionalization of single-walled carbon nanotubes with diisocyanates — •Jakub Goclon¹, Mariana Kozlowska², Pawel Rodziewicz², and Bernd Meyer¹ — ¹Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg, Germany — ²Institute of Chemistry, University of Bialystok, Poland

Using density functional theory (DFT) we investigated the covalent and noncovalent functionalization of (6,0) and (10,0) single-walled carbon nanotubes (SWCNTs) with 4,4’-methylene diphenyl diisocyanate (MDI) and toluene-2,4-diisocyanate (TDI) molecules. MDI and TDI are frequently utilized in the production of polyurethanes [1], which can be used in hybrid polymer–CNTs composites and coatings. Such hybrid materials are much more resistant to wear than the pure polymers [2].

The structural and electronic properties of MDI-SWCNT(6,0)/(10,0) and TDI-SWCNT(6,0)/(10,0) were scrutinized. We have also analyzed the changes in the electronic band structure of the SWCNTs caused by the amide bond formation after the covalent and noncovalent functionalization. Additionally, the MDI–MDI and TDI–TDI mutual interactions on the carbon nanotube surface were investigated.

[1] S. A. Madbouly, J. U. Otaigbe, Prog. Polm. Sci. 34, 1283 (2009).
[2] H.-J. Song, Z.-Z. Zhang, X.-H. Men, Eur. Polym. J. 43, 4092 (2007).