A Density Functional Theory-based Investigation of the Functionalization Density Dependence of the Solubility of Single-walled Carbon Nanotubes
نویسندگان
چکیده
Chemical Functionalization is a technique used to increase the dispersion and solubility of single-walled carbon nanotube (SWCNT). Functionalization of a (10, 0) zigzag nanotube segment containing 80 C atoms was investigated with the aide of spinunrestricted density functional theory (DFT). The (10, 0) was funtionalized with three organic acid groups: (a) carboxylic acid, (b) aromatic dicarboxylic acid, and (c) aromatic sulfonic acid. The functionalization was found out to be stable and bonding is favorable. Functionalization results in an enhancement in the solubility of the nanotubes in water. Further as the degree of sidewall functionalization increases, the SWCNT sample becomes more soluble. Binding energies, dipole moments and the Gibbs free energies of solvation were calculated.
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