A Computational Study of the functionalization of Single-Walled Carbon Nanotubes with Macromolecules

• Main Author: Ogunro, Olayinka Oluremi, II
• Format: Others
• Published: DigitalCommons@Robert W. Woodruff Library, Atlanta University Center 2011
• Subjects: Chemistry
• Online Access: http://digitalcommons.auctr.edu/dissertations/320; http://digitalcommons.auctr.edu/cgi/viewcontent.cgi?article=1866&context=dissertations

The goal of my Ph.D. research is to explain the mechanism behind covalent and noncovalent separation techniques of carbon nanotubes using atomistic-sirnulations. This body of work has generated interest in single-walled carbon nanotubes modified with different macromolecules and functionalities, toward the design of new composites systems, as well as clarification of existing systems. Experimental separation techniques used to isolate bundles of single-walled carbon nanotubes incorporate molecules or functional groups onto the tube surface. Other methods employ electrostatic charging. The adsorption and chemical modification of the tube surface may change the electronic structure of the nanotubes and or the adsorbed molecule, chemical group. We have employed first-principles density functional theory calculations to understand the electronic structure of carbon nanotubes modified with chemical macromolecules.