Purification and enhanced processability of carbon nanotubes have previously been achieved through interaction with a conjugated polymer. In particular, microscopy and Raman spectroscopy indicate a selective interaction between single-walled carbon nanotubes and a conjugated polymer. Until now, there has been no extensive theoretical investigation into the interaction between polymer and carbon nanotubes. An atomistic molecular dynamics computer simulation in conjunction with experimental evidence is used to elucidate the nature of the interaction. Computational time was reduced by representing carbon nanotubes as a force field. Our calculations indicate an extremely strong noncovalent binding energy. Furthermore, the correlation between the chirality of the nanotubes and mapping of the polymer onto the lattice is discussed.

No abstract

In this study the intermolecular interactions of small diameter (-0.7nm) carbon nanotubes and ycyclodextrin were examined. Four samples of y cyclodextrin and HiPco carbon nanotubes were prepared. The first, by grinding the tubes and the cyclodextrin (1:30 ratio) together in a dry mixture, the second was prepared in a similar fashion but was ground in the presence of water (lml). Finally an aqueous solution of y-cyclodextrin (0.3M) and HiPco carbon nanotubes (5mg) was prepared by refluxing for -100 hours, forming a pale yellow solution from which a number of crystals were produced, both the solution and the recrystallised material were analysed. The samples were analysed using UV-Vis-NIR and Raman spectroscopy. The results presented are the first spectroscopic evidence of an intermolecular interaction between y-cyclodextrin and single wall nanotubes.