Theoretical investigation of the solubilization of COOH-functionalized single wall carbon nanotubes in water

• Main Authors: Mananghaya, Michael, Promentilla, Michael Angelo, Aviso, Kathleen B., Tan, Raymond Girard R.
• 格式: text
• 出版: Animo Repository 2016
• 主題: Binding energy; Nanotubes—Solubility; Gibbs' free energy; Solvation; Density functionals; Chemical Engineering
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/2206; https://animorepository.dlsu.edu.ph/context/faculty_research/article/3205/type/native/viewcontent
• 機構: De La Salle University

The paper discusses the impact of functionalization in understanding the solubility of (n, 0) single walled carbon nanotube (SWCNT) with varying diameters (n = 8-16) to increase its dispersion in water with the aide of spin-unrestricted density functional theory (DFT). A finite nanotube model satura...