Item – Theses Canada

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OCLC number
1019484246
Author
McNelles, Phillip.
Title
Graphene and Graphane Functionalization using Hydrogen and Nitrogen : electronic, Optical and Vibrational Signatures.
Degree
M. Sc. -- University of Ontario Institute of Technology, 2011
Publisher
Ottawa : Library and Archives Canada = Bibliothèque et Archives Canada, 2012.
Description
microfiches
Notes
Includes bibliographical references.
Abstract
<?Pub Inc> The first chapter of this thesis will serve as an introduction to the work. It will provide descriptions of graphene, graphane and partially hydrogenated graphene (sometimes referred to as graphone), as well as a brief overview of the properties and applications of graphene. The main goal of this research (create a library of computational data) will also be stated. The second chapter will focus on the theoretical background for the research, especially Density Functional Theory (DFT) within the Local Density Approximation (LDA). Also being discussed will be the theory of plane-waves and Pseudopotentials and how they pertain to DFT in solids. Lastly, Molecular Dynamics (MD), specifically Born-Oppenheimer Molecular Dynamics (BOMD) will be looked into. In chapter three, the optimized structure (also known as relaxed ground state structure) calculations will be discussed. This includes optimization for C8, C16 and C32 supercells with varying amounts of hydrogen attached (ranging from 2 to 8 H atoms). This will include discussions of the most favourable arrangements, as well as pictures of the supercells. It will also include Band Structures and DoS graphs and analysis of the most energetically favourable systems. The fourth chapter will be devoted to the discussion of the optical response of the systems. This involves analysis of å (epsilon), the complex dielectric constant in the solid in 3 directions. Also looked at is the Reflectance Anisotropy Spectra (RAS), which is the difference in the optical response between the x and y directions in the plane of the graphene and is derivatives. Lastly, the Joint Density of State (JDOS) calculations will be discussed. The fifth chapter will discuss the results of the BOMD calculations, as well as the vibrational frequencies that are calculated using these results. This will determine the stability of these systems, as well as their properties at higher temperatures and provide another way to characterize them experimentally. Also discussed briefly was the doping of the graphene with nitrogen atoms. In chapter six, the conclusions that are drawn from this thesis will be stated, along with an explanation of them. Furthermore, ways to expand on this work in the future will be discussed.
ISBN
9780494740514
0494740515