Date of Award

Spring 12-1-2011

Degree Type

Dissertation

University or Center

Clark Atlanta University(CAU)

School

School of Arts and Sciences

Degree Name

Ph.D.

Department

Chemistry

First Advisor

Dr. Xiao-Oian Wang

Second Advisor

Dr. Issifu I. Harruna

Third Advisor

Dr. Eric A. Mintz

Abstract

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.

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