First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium

The results reported here are from the theoretical investigations of the graphene systems. In selecting the suitable methods for use in the simulations, a few methods, ranging from molecular orbital, post-self-consistent field, and density functional theory (in the forms of pure and hybrid functiona...

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Main Author:	Ang , Lee Sin
Format:	Thesis
Language:	English
Published:	2010
Subjects:	LC5800-5808 Distance education.
Online Access:	http://eprints.usm.my/41518/1/ANG_LEE_SIN.pdf
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id	my-usm-ep.41518
record_format	uketd_dc
spelling	my-usm-ep.415182019-04-12T05:26:46Z First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium 2010-11 Ang , Lee Sin LC5800-5808 Distance education. The results reported here are from the theoretical investigations of the graphene systems. In selecting the suitable methods for use in the simulations, a few methods, ranging from molecular orbital, post-self-consistent field, and density functional theory (in the forms of pure and hybrid functionals) are selected. B3LYP emerged as the suitable choice for use in the investigations as other methods suffer from spin contamination and the problem of efficiency. In order to find the models that are suitable for use in molecular orbitals cluster calculations, two sets of graphene nanoribbon models, one with zigzag and the other the armchair edges were investigated. It was found that the electronic properties and the geometries of the graphene nanoribbons do depend on the size of the graphene nanoribbons. 2010-11 Thesis http://eprints.usm.my/41518/ http://eprints.usm.my/41518/1/ANG_LEE_SIN.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Pendidikan Jarak Jauh
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	LC5800-5808 Distance education.
spellingShingle	LC5800-5808 Distance education. Ang , Lee Sin First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
description	The results reported here are from the theoretical investigations of the graphene systems. In selecting the suitable methods for use in the simulations, a few methods, ranging from molecular orbital, post-self-consistent field, and density functional theory (in the forms of pure and hybrid functionals) are selected. B3LYP emerged as the suitable choice for use in the investigations as other methods suffer from spin contamination and the problem of efficiency. In order to find the models that are suitable for use in molecular orbitals cluster calculations, two sets of graphene nanoribbon models, one with zigzag and the other the armchair edges were investigated. It was found that the electronic properties and the geometries of the graphene nanoribbons do depend on the size of the graphene nanoribbons.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Ang , Lee Sin
author_facet	Ang , Lee Sin
author_sort	Ang , Lee Sin
title	First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
title_short	First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
title_full	First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
title_fullStr	First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
title_full_unstemmed	First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium
title_sort	first principle investigations on the electronic structure of graphene nanoribbon and its interaction with muonium
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Pendidikan Jarak Jauh
publishDate	2010
url	http://eprints.usm.my/41518/1/ANG_LEE_SIN.pdf
_version_	1747820925982605312

First Principle Investigations On The Electronic Structure Of Graphene Nanoribbon And Its Interaction With Muonium

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