Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes
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 s...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2012-01-01
|
| Series: | Journal of Nanotechnology |
| Online Access: | http://dx.doi.org/10.1155/2012/780815 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832551593832087552 |
|---|---|
| author | Michael Mananghaya Emmanuel Rodulfo Gil Nonato Santos Al Rey Villagracia |
| author_facet | Michael Mananghaya Emmanuel Rodulfo Gil Nonato Santos Al Rey Villagracia |
| author_sort | Michael Mananghaya |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2705925df1dc40ddb61a26a3d16e479b |
| institution | Kabale University |
| issn | 1687-9503 1687-9511 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Nanotechnology |
| spelling | doaj-art-2705925df1dc40ddb61a26a3d16e479b2025-02-03T06:01:06ZengWileyJournal of Nanotechnology1687-95031687-95112012-01-01201210.1155/2012/780815780815Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon NanotubesMichael Mananghaya0Emmanuel Rodulfo1Gil Nonato Santos2Al Rey Villagracia3Physics Department, De La Salle University-Manila, Taft Avenue, Manila 1004, PhilippinesPhysics Department, De La Salle University-Manila, Taft Avenue, Manila 1004, PhilippinesPhysics Department, De La Salle University-Manila, Taft Avenue, Manila 1004, PhilippinesPhysics Department, De La Salle University-Manila, Taft Avenue, Manila 1004, PhilippinesAn 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.http://dx.doi.org/10.1155/2012/780815 |
| spellingShingle | Michael Mananghaya Emmanuel Rodulfo Gil Nonato Santos Al Rey Villagracia Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes Journal of Nanotechnology |
| title | Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes |
| title_full | Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes |
| title_fullStr | Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes |
| title_full_unstemmed | Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes |
| title_short | Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes |
| title_sort | theoretical investigation on the solubilization in water of functionalized single wall carbon nanotubes |
| url | http://dx.doi.org/10.1155/2012/780815 |
| work_keys_str_mv | AT michaelmananghaya theoreticalinvestigationonthesolubilizationinwateroffunctionalizedsinglewallcarbonnanotubes AT emmanuelrodulfo theoreticalinvestigationonthesolubilizationinwateroffunctionalizedsinglewallcarbonnanotubes AT gilnonatosantos theoreticalinvestigationonthesolubilizationinwateroffunctionalizedsinglewallcarbonnanotubes AT alreyvillagracia theoreticalinvestigationonthesolubilizationinwateroffunctionalizedsinglewallcarbonnanotubes |