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Graphene Nanoribbon的理論研究 = Theoretic...

國立高雄大學應用化學系碩士班

Graphene Nanoribbon的理論研究 = Theoretical Study of Graphene Nanoribbon

Record Type:	Language materials, printed : monographic
Paralel Title:	Theoretical Study of Graphene Nanoribbon
Author:	廖祐暄,
Secondary Intellectual Responsibility:	國立高雄大學
Place of Publication:	[高雄市]
Published:	撰者;
Year of Publication:	2010[民99]
Description:	80面圖表 : 30公分;
Subject:	Graphene
Subject:	Graphene
Online resource:	http://handle.ncl.edu.tw/11296/ndltd/43343359809034689340
Summary:	本論文分為兩個部分，第一部分探討graphene的電子性質，第二部分研究H2吸附於graphene表面的反應機制。我們使密度泛函理論(Density Functional Theory, DFT)和半經驗分子軌域法(Semiempirical Molecular Orbital Methods)研究Armchair Graphene Nanoribbons (AGNRs)和Zigzag Graphene Nanoribbons (ZGNRs)的電子性質，計算方式有週期性計算(PBCs)和非週期性計算(Cluster)兩種。我們利用寬度p跟HOMO-LUMO Gap的趨勢圖來解釋電子性質的變化，發現DFT和半經驗分子軌域法有類似的計算結果。週期性計算時，隨著寬度p的增加，AGNRs呈現週期性為三的震盪，而ZGNRs為平滑下降的趨勢，然而非週性計算時，AGNRs和ZGNRs都呈現平滑下降的趨勢。在研究電子自旋極化排列方面，GNRs必須具有zigzag邊形才會出現自旋極化的現象，而且在寬度p = 3以上時，graphene才會自旋極化成antiferromagnetic (AFM)排列情形；而且AFM才會成為基態，寬度p小於3時NM為基態。第二部分為計算H2吸附在graphene表面的反應機制。我們考慮的吸附位置有T-H-T、T-B-T和T-C-T，經由比較活化能障得知T-H-T為H2最佳的吸附位置。接著我們增加H2可吸附的graphene面積，推測出H2吸附在graphene的活化能介於2.74到2.81 eV之間。 This thesis contains two parts, the first part is to discuss the electronic properties of graphene and the second part is to study the mechanism of H2 adsorption on the graphene surface. We use density functional theory (DFT) and semiempirical molecular orbital methods to study Armchair Graphene Nanoribbons (AGNRs) and Zigzag Graphene Nanoribbons (ZGNRs) by using periodic boundary conditions (PBCs) and non-periodic (Cluster) calculations. We calculate HOMO-LUMO gap energy as a function of graphene with various widths. In periodic calculations, we found that the HOMO-LUMO gap of both AGNRs and ZGNRs are oscillated in period of 3. However, we don not see the oscillation but a smoothy decreasing as the width grows. We found that antiferromagnetic (AFM) is the ground state when graphene has zigzag edges with the width large than 3, otherwise NM is the ground state. We also study the mechanism of H2 adsorption on the graphene surface. We consider the site of T-H-T, T-B-T and T-C-T, according to the calculated activation barrier heights, T-H-T is the dominant channel with the activation energy of H2 absorbs on graphene between 2.74 and 2.81 eV.

Graphene Nanoribbon的理論研究 = Theoretical Study of Graphene Nanoribbon
廖, 祐暄

Graphene Nanoribbon的理論研究 = Theoretical Study of Graphene Nanoribbon / 廖祐暄撰 - [高雄市] : 撰者, 2010[民99]. - 80面 ; 圖表 ; 30公分.
參考書目：75-80.
GrapheneGraphene

Graphene Nanoribbon的理論研究 = Theoretical Study of Graphene Nanoribbon
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330 $a 本論文分為兩個部分，第一部分探討graphene的電子性質，第二部分研究H2吸附於graphene表面的反應機制。我們使密度泛函理論(Density Functional Theory, DFT)和半經驗分子軌域法(Semiempirical Molecular Orbital Methods)研究Armchair Graphene Nanoribbons (AGNRs)和Zigzag Graphene Nanoribbons (ZGNRs)的電子性質，計算方式有週期性計算(PBCs)和非週期性計算(Cluster)兩種。我們利用寬度p跟HOMO-LUMO Gap的趨勢圖來解釋電子性質的變化，發現DFT和半經驗分子軌域法有類似的計算結果。週期性計算時，隨著寬度p的增加，AGNRs呈現週期性為三的震盪，而ZGNRs為平滑下降的趨勢，然而非週性計算時，AGNRs和ZGNRs都呈現平滑下降的趨勢。在研究電子自旋極化排列方面，GNRs必須具有zigzag邊形才會出現自旋極化的現象，而且在寬度p = 3以上時，graphene才會自旋極化成antiferromagnetic (AFM)排列情形；而且AFM才會成為基態，寬度p小於3時NM為基態。第二部分為計算H2吸附在graphene表面的反應機制。我們考慮的吸附位置有T-H-T、T-B-T和T-C-T，經由比較活化能障得知T-H-T為H2最佳的吸附位置。接著我們增加H2可吸附的graphene面積，推測出H2吸附在graphene的活化能介於2.74到2.81 eV之間。 This thesis contains two parts, the first part is to discuss the electronic properties of graphene and the second part is to study the mechanism of H2 adsorption on the graphene surface. We use density functional theory (DFT) and semiempirical molecular orbital methods to study Armchair Graphene Nanoribbons (AGNRs) and Zigzag Graphene Nanoribbons (ZGNRs) by using periodic boundary conditions (PBCs) and non-periodic (Cluster) calculations. We calculate HOMO-LUMO gap energy as a function of graphene with various widths. In periodic calculations, we found that the HOMO-LUMO gap of both AGNRs and ZGNRs are oscillated in period of 3. However, we don not see the oscillation but a smoothy decreasing as the width grows. We found that antiferromagnetic (AFM) is the ground state when graphene has zigzag edges with the width large than 3, otherwise NM is the ground state. We also study the mechanism of H2 adsorption on the graphene surface. We consider the site of T-H-T, T-B-T and T-C-T, according to the calculated activation barrier heights, T-H-T is the dominant channel with the activation energy of H2 absorbs on graphene between 2.74 and 2.81 eV.
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