Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes
Joint Authors
Santos, Gil Nonato
Villagracia, Al Rey
Mananghaya, Michael
Rodulfo, Emmanuel
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-11-21
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Engineering Sciences and Information Technology
Chemistry
Abstract EN
An important technique to increase the solubility and reactivity of carbon nanotube is through functionalization.
In this study, the effects of functionalization of some single-walled carbon nanotubes (SWCNTs) were investigated with the aid of density functional theory.
The SWCNT model used in the study consists of a finite, (5, 0) zigzag nanotube segment containing 60 C atoms with hydrogen atoms added to the dangling bonds of the perimeter carbons.
There are three water-dispersible SWCNTs used in this study that were functionalized with (a) formic acid, as a model of carboxylic acid, (b) isophthalic acid, as a model aromatic dicarboxylic acid, and (c) benzenesulfonic acid, as a model aromatic sulfonic acid.
Binding energies of the organic radicals to the nanotubes are calculated, as well as the HOMO-LUMO gaps and dipole moments of both nanotubes and functionalized nanotubes.
Binding was found out to be thermodynamically favorable.
The functionalization increases the electrical dipole moments and results in an enhancement in the solubility of the nanotubes in water manifested through favorable changes in the free energies of solvation.
This should lower the toxicity of nanotubes and improve their biocompatibility.
American Psychological Association (APA)
Mananghaya, Michael& Rodulfo, Emmanuel& Santos, Gil Nonato& Villagracia, Al Rey. 2011. Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes. Journal of Nanotechnology،Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-497455
Modern Language Association (MLA)
Mananghaya, Michael…[et al.]. Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes. Journal of Nanotechnology No. 2012 (2012), pp.1-6.
https://search.emarefa.net/detail/BIM-497455
American Medical Association (AMA)
Mananghaya, Michael& Rodulfo, Emmanuel& Santos, Gil Nonato& Villagracia, Al Rey. Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes. Journal of Nanotechnology. 2011. Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-497455
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-497455