Skip to main content
Article
Solvation Enhances the Distinction Between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH)
The Journal of Physical Chemistry C
  • Tapas Kar, Utah State University
  • Upendra Adhikari, Utah State University
  • Steve Scheiner, Utah State University
  • Ajit K. Roy, Air Force Research Laboratory
  • Renato L. T. Parreira, Universidade de Franca
  • Pedro A. de S. Bergamo, Universidade de Franca
  • Giovanni F. Caramori, Universidade Federal de Santa Catarina
  • Felipe S. S. Schneider, Universidade Federal de Santa Catarina
Document Type
Article
Publication Date
4-11-2017
Publisher
American Chemical Society
Abstract

The effect of various solvents on the structures and properties of carboxylated SWNTs has been explored using the Same Level Different Basis Set approach (SLDB), where B3LYP functional of density functional theory (DFT) was applied. Armchair (4,4) and zigzag (8,0) and (9,0) tubes were considered as the test bed. In order to simulate varying concentration of –COOH groups, one to five acids groups were placed at one end of these tubes. These samples were placed in different solvents (namely, CS2, THF and water) with varying polarity and results were compared with gas-phase properties. Similar to the gas-phase, zigzag tubes also exhibit both regular (r-COOH, v(C=O) above 1700 cm-1) and low-frequency (lf-COOH, v(C=O) below 1700 cm-1) acid groups. Characteristics of r-COOH group are not affected much in solvents, but lf-COOH of the zigzag tube is the one that makes these tubes distinguishable from its armchair cousin. Stability and charge distribution of SWNT-COOH strongly depend on the number of acid groups in different solvents which may help controlling further functionalization. Vibrational analyses reveal certain features in the 1400-1600 cm-1 range that are characteristic of lf-COOH in different solvents, which may help in the assignment of experimental spectra of oxidized SWNT in solvents.

Comments

Reprinted (Adapted or Reprinted in part) with permission from Kar, T., Adhikari, U., Scheiner, S. I., Roy, A. K., Parreira, R. L. T., de S. Bergamo, Pedro A., Caramori, G. F., Schneider, F. S. S. (2017). Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). The Journal of Physical Chemistry C, 121(17), 9516-9527. http://dx.doi.org/10.1021/acs.jpcc.6b10676. Copyright 2017 American Chemical Society.

Citation Information
Kar, T., Adhikari, U., Scheiner, S. I., Roy, A. K., Parreira, R. L. T., de S. Bergamo, Pedro A., Caramori, G. F., Schneider, F. S. S. (2017). Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). The Journal of Physical Chemistry C, 121(17), 9516-9527. http://dx.doi.org/10.1021/acs.jpcc.6b10676