Quantum Mechanical Calculations of Charged Carbon Nanotube Systems

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Title: Quantum Mechanical Calculations of Charged Carbon Nanotube Systems
Author: Kephart, Jeremy Dale
Advisors: Christopher Roland, Committee Chair
Abstract: Understanding the fundamental processes for carbon nanotube interactions is an important fundamental challenge. Using a variety of techniques we have a methodology for making quantum mechanical calculations of appreciably large and complex systems. With such methods in place we have a means to model truly fundamental processes and interactions of carbon nanotubes. Li-nanotube systems can substantially improve the capacity of Li ion batteries, by utilizing both nanotube exteriors and interiors. Our [it ab initio] simulations show that while Li motion through the sidewalls are forbidden, Li ions can enter tubes through topological defects containing at least 9-sided rings, or through the ends of open-ended nanotubes. Once inside, their motion is not diffusion limited. These results suggest that 'damaging' nanotube ropes by either chemical of mechanical means will yield superior material for electrochemical storage. We explore the changes in nanotube bonds as charge is added and removed. Using both zigzag and armchair nanotubes, we draw conclusion about the effects of charge on the geometry. As well, we explore the expansion and contraction of both length and radius based on the addition and removal of charge. We can use these two general parameters and model the relationship between length and charge for a given carbon nanotube.
Date: 2004-07-19
Degree: MS
Discipline: Physics
URI: http://www.lib.ncsu.edu/resolver/1840.16/898

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