Modeling of single-walled carbon nanotubes functionalized with carboxylic and amide groups towards its solubilization in water

• Main Author: Mananghaya, Michael
• Format: text
• Published: Animo Repository 2015
• Subjects: Carbon nanotubes—Solubility; Binding energy; Gibbs' free energy; Solvation; Density functionals; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/2207; https://animorepository.dlsu.edu.ph/context/faculty_research/article/3206/type/native/viewcontent
• Institution: De La Salle University

The paper discusses the impact of functionalization on understanding the solubility of a single-walled carbon nanotube (SWCNT) to increase its dispersion in water, with the aide of spin-unrestricted density functional theory (DFT). A finite (10, 0) zigzag nanotube model containing 80 C atoms saturat...