A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle

碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 96 === In order to understand the structural and electronic properties of titanium oxide nanoparticles of different sizes, the FIRE algorithm combining the simulated annealing method is employed to find the structures of TinO2n (n=1－6) nanoparticles with the global...

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Main Authors:	Ching-Sheng Chang, 張慶昇
Other Authors:	Ju, Shin-Pon
Format:	Others
Language:	zh-TW
Published:	2008
Online Access:	http://ndltd.ncl.edu.tw/handle/97fs33

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spelling	ndltd-TW-096NSYS54900562018-06-25T06:05:28Z http://ndltd.ncl.edu.tw/handle/97fs33 A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle 分子動力學結合火炎演算法及密度泛函理論研究二氧化鈦奈米團簇之結構與催化特性 Ching-Sheng Chang 張慶昇碩士國立中山大學機械與機電工程學系研究所 96 In order to understand the structural and electronic properties of titanium oxide nanoparticles of different sizes, the FIRE algorithm combining the simulated annealing method is employed to find the structures of TinO2n (n=1－6) nanoparticles with the global minimum potential energy. To deeply understand electronic properties, the relaxation structures of TinO2n (n=1－6) nanoparticle from previous method will be recalculated by density functional theory (DFT) method. The Fukui function, Frontier Molecular Orbital and density of state of TinO2n (n=1－6) nanoparticles are discussed for understanding the size effect of TiO2 nanoparticles on chemical reactivity. The adsorption and dissociation energy mechanism of the HN3 molecule and its fragments are also discussed and are compared with the mechanism about HN3 on the anatase surface. Ju, Shin-Pon 朱訓鵬 2008 學位論文 ; thesis 85 zh-TW
collection	NDLTD
language	zh-TW
format	Others
sources	NDLTD
description	碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 96 === In order to understand the structural and electronic properties of titanium oxide nanoparticles of different sizes, the FIRE algorithm combining the simulated annealing method is employed to find the structures of TinO2n (n=1－6) nanoparticles with the global minimum potential energy. To deeply understand electronic properties, the relaxation structures of TinO2n (n=1－6) nanoparticle from previous method will be recalculated by density functional theory (DFT) method. The Fukui function, Frontier Molecular Orbital and density of state of TinO2n (n=1－6) nanoparticles are discussed for understanding the size effect of TiO2 nanoparticles on chemical reactivity. The adsorption and dissociation energy mechanism of the HN3 molecule and its fragments are also discussed and are compared with the mechanism about HN3 on the anatase surface.
author2	Ju, Shin-Pon
author_facet	Ju, Shin-Pon Ching-Sheng Chang 張慶昇
author	Ching-Sheng Chang 張慶昇
spellingShingle	Ching-Sheng Chang 張慶昇 A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
author_sort	Ching-Sheng Chang
title	A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
title_short	A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
title_full	A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
title_fullStr	A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
title_full_unstemmed	A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle
title_sort	combination of molecular dynamics, fire algorithm, and density functional theory on structural and catalytic characteristics of titania nanoparticle
publishDate	2008
url	http://ndltd.ncl.edu.tw/handle/97fs33
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A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle

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