Ab initio studies on the chemisorption of NO2 molecules on carbon nanotubes.

Suc Chiu Ho.Thesis (M.Phil.)--Chinese University of Hong Kong, 2004.Includes bibliographical references (leaves 57-60).Abstracts in English and Chinese.TITLE PAGE --- p.iTHESIS COMMUTE --- p.iiABSTRACT (English) --- p.iiiABSTRACT (Chinese) --- p.ivACKNOWLEDGMENTS --- p.vTABLE OF CONTENTS --- p.viLIST OF FIGURES --- p.viiiLIST OF TABLES --- p.ixChapter CHAPTER ONE --- General introduction and methodologyChapter 1.1 --- General introduction --- p.1Chapter 1.2 --- Approximation in ab initio calculation --- p.4Chapter 1.2.1 --- Born-Oppenheimer approximation --- p.5Chapter 1.2.2 --- Density function theory (DFT) --- p.6Chapter 1.2.3 --- Periodic supercell approach for solid reaction --- p.8Chapter 1.2.4 --- Pseudopotential approximation --- p.11Chapter CHAPTER TWO --- "Adsorption of N02 molecules on zigzag (6,0) and (8,0) single-walled carbon nanotubes (SWNTs)"Chapter 2.1 --- Introduction --- p.15Chapter 2.2 --- Computational details --- p.17Chapter 2.3 --- Resultsand discussion --- p.19Chapter 2.3.1 --- "Adsorption of a single N02 on (6,0) SWNT" --- p.19Chapter 2.3.2 --- "Adsorption of a second N02 on (6,0) SWNT" --- p.22Chapter 2.3.3 --- "Comparison of NO2 adsorptions on (8,0) SWNT with different cutoff energies" --- p.25Chapter 2.3.4 --- "Adsorption of more N02 on a (8,0) SWNT" --- p.28Chapter 2.4 --- Summary --- p.34Chapter CHAPTER THREE --- Diameter dependence for the adsorption of N02 molecules on zigzag single-walled carbon nanotubes (SWNTs) (n=6~12)Chapter 3.1 --- Introduction --- p.35Chapter 3.2 --- Computational method --- p.37Chapter 3.3 --- Results and discussion --- p.38Chapter 3.3.1 --- Adsorption of a single N02 on SWNT --- p.38Chapter 3.3.2 --- Adsorption of a second on N02 SWNT --- p.40Chapter 3.3.3 --- Electronic structures of SWNTs after NO2 adsorption --- p.42Chapter 3.4 --- Summary --- p.55References --- p.5