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.i / THESIS COMMUTE --- p.ii / ABSTRACT (English) --- p.iii / ABSTRACT (Chinese) --- p.iv / ACKNOWLEDGMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF FIGURES --- p.viii / LIST OF TABLES --- p.ix / Chapter CHAPTER ONE --- General introduction and methodology / Chapter 1.1 --- General introduction --- p.1 / Chapter 1.2 --- Approximation in ab initio calculation --- p.4 / Chapter 1.2.1 --- Born-Oppenheimer approximation --- p.5 / Chapter 1.2.2 --- Density function theory (DFT) --- p.6 / Chapter 1.2.3 --- Periodic supercell approach for solid reaction --- p.8 / Chapter 1.2.4 --- Pseudopotential approximation --- p.11 / Chapter CHAPTER TWO --- "Adsorption of N02 molecules on zigzag (6,0) and (8,0) single-walled carbon nanotubes (SWNTs)" / Chapter 2.1 --- Introduction --- p.15 / Chapter 2.2 --- Computational details --- p.17 / Chapter 2.3 --- Resultsand discussion --- p.19 / Chapter 2.3.1 --- "Adsorption of a single N02 on (6,0) SWNT" --- p.19 / Chapter 2.3.2 --- "Adsorption of a second N02 on (6,0) SWNT" --- p.22 / Chapter 2.3.3 --- "Comparison of NO2 adsorptions on (8,0) SWNT with different cutoff energies" --- p.25 / Chapter 2.3.4 --- "Adsorption of more N02 on a (8,0) SWNT" --- p.28 / Chapter 2.4 --- Summary --- p.34 / Chapter 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.35 / Chapter 3.2 --- Computational method --- p.37 / Chapter 3.3 --- Results and discussion --- p.38 / Chapter 3.3.1 --- Adsorption of a single N02 on SWNT --- p.38 / Chapter 3.3.2 --- Adsorption of a second on N02 SWNT --- p.40 / Chapter 3.3.3 --- Electronic structures of SWNTs after NO2 adsorption --- p.42 / Chapter 3.4 --- Summary --- p.55 / References --- p.57
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324924 |
| Date | January 2004 |
| Contributors | Suc, Chiu Ho., Chinese University of Hong Kong Graduate School. Division of Chemistry. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, ix, 60 leaves : ill. ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
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