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Structure of a carbon nanotube-dendrimer composite

Vasumathi, V and Pramanik, Debabrata and Sood, AK and Maiti, Prabal K (2012) Structure of a carbon nanotube-dendrimer composite. In: SOFT MATTER, 9 (4). pp. 1372-1380.

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Official URL: http://dx.doi.org/10.1039/c2sm26804c


Using all atomistic molecular dynamics (MD) simulations we report a microscopic picture of the carbon nanotube (6,5)-dendrimer complex for PAMAM dendrimers of generations 2 to 4. We study the compact wrapping conformations of the dendrimer onto the nanotube surface for all the three generations of PAMAM dendrimer. A high degree of wrapping for the non-protonated dendrimer is observed as compared to the protonated dendrimer. For comparison, we also study the interaction of another dendrimer, poly(propyl ether imine) (PETIM), with the nanotube. The results of the distance of closest approach as well as the number of close contacts between the nanotube and the dendrimer reveal that the PAMAM dendrimer interacts strongly as compared to the PETIM dendrimer. We also calculate the binding energy between the nanotube and the dendrimer using MM/PBSA methods and attribute the strong binding to the charge transfer between them. Dendrimer wrapping on the CNT will make it soluble and the dendrimer can act as an efficient dispersing agent for the nanotubes.

Item Type: Journal Article
Publication: SOFT MATTER
Additional Information: Copyright for this article belongs to ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, ENGLAND
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 22 Jan 2013 06:17
Last Modified: 22 Jan 2013 06:17
URI: http://eprints.iisc.ac.in/id/eprint/45659

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