臺灣博碩士論文加值系統

本論文研究兩種碳奈米管(Armchair與Zigzag)接上十種官能基後HOMO能階位置
的變化。碳奈米管的種類為Armchair(5,5)~(10,10)；Zigzag（5,0）~（10,0），
將選取的十種官能基分別接在兩種碳奈米管的管口，透過半經驗方法（AM1，PM3）的
計算了解官能基種類、官能基個數及徑長比對HOMO能階位置的影響。
計算結果顯示（1）Armchair接上-NH2時HOMO能階位置有明顯提升，且-NH2接的
個數越多提升效果越明顯；（2）Armchair接上-CONH2、-COOH、-OH也會使HOMO能階
位置提升，但效果不如-NH2明顯；（3）Zigzag僅有（5,0）、(6,0)、(9,0)接上-NH2
會讓HOMO能階位置提升【（5,0）接上-NO2也會使HOMO能階位置提升】，而且HOMO能
階位置的提升效果與-NH2個數並沒有關係。我們也發現當Armchair接上-NH2時HOMO
能階位置的提升情形與碳奈米管的徑長比有密切關係。最後我們利用local
ionization potential圖形發現碳奈米管鍵結官能基後管口的區域較容易移去電
子。

The thesis shows that covalent edge functionalization of single-wall nanotubes, with chiralities of Armchair (5,5) ~ (10,10) and Zigzag (5,0) ~ (10,0), leads to changes of energy levels of nanotubes HOMO. By using semi-empirical method AM1 and PM3, the effect of types of functional groups, of number of functional groups, and of ratio between diameters and lengths of nanotubes on the energy levels of HOMO was investigated.
According to the calculation, several effects were observed; （1）When Armchair (5,5) ~ (10,10) are binded with –NH2, the energy levels of HOMO are raised. Furthermore, the more numbers of –NH2, the higher energy levels are raised.（2）When Armchair (5, 5) ~ (10,10) are binded with –CONH2,-COOH, and –OH, the energy levels of HOMO are also raised. But the effect is not as great as –NH2.（3）When Zigzag (5,0) , (6,0) and (9,0) are binded with –NH2,
the raising of energy levels of HOMO is observed. It is observed that the raising of HOMO energy levels is correlated with the ratio between diameters and lengths of nanotubes in Armchair series.
To facilate the indentification of regions where electron is easily removed, thereby possibily easily be field emitted, properties of local ionization potential of nanotubes were obtained and analysed. It was found that edge functionalization can induce electron toward the edge of nanotubes and create regions with low local ionization potential.

謝誌
中文摘要
英文摘要……………………………………………………………………………… ⅰ
目錄…………………………………………………………………………………… ⅱ
表次…………………………………………………………………………………… ⅴ
圖次…………………………………………………………………………………… ⅶ
第一章 緒論
1.1前言………………………………………………………………………………1
1.2研究動機…………………………………………………………………………1
1.3研究方向…………………………………………………………………………1
1.4研究方法…………………………………………………………………………1
第二章 碳奈米管簡介
2.1碳奈米管
2.1-1源起……………………………………………………………………………2
2.1-2種類……………………………………………………………………………3
2.1-3製備……………………………………………………………………………4
2.1-4特性……………………………………………………………………………7
2.1-5應用……………………………………………………………………………8
2.2顯示器種類
2.2-1陰極射線顯示器…………………………………………………………… 10
2.2-2液晶顯示器………………………………………………………………… 11
2.2-3電漿式平面顯示器………………………………………………………… 11
2.2-4有機電激光顯示…………………………………………………………… 12
2.2-5場發射顯示器……………………………………………………………… 13
第三章 原理與方法
3.1 量子力學………………………………………………………………………18
3.1-1 分子軌域理論………………………………………………………………19
3.1-2 Hartree-Fock 自洽循環場法…………………………………………… 21
3.2 半經驗法簡介…………………………………………………………………22
3.2-1 The Extended Hückel Method……………………………………………22
3.2-2 Complete Neglect of Different Overlap…………………………… 22
3.2-3 Intermediate Neglect of Different Overlap……………………… 22
3.2-4 AM1 and PM3……………………………………………………………… 23
3.3 Local Ionization Potential……………………………………………24
第四章 研究方法
4.1 文獻探討………………………………………………………………………26
4.2 研究架構………………………………………………………………………28
4.3 研究設備暨軟體………………………………………………………………29
第五章 結果與討論
5.1 Armchair 與Zigzag 能階探討
5.1-1 Armchair……………………………………………………………………31
5.1-2 Zigzag………………………………………………………………………35
5.2 Armchair與Zigzag 接上官能基探討
5.2-1 Armchair接上官能基能階探討
Armchair（5,5）………………………………………………………… 40
Armchair（6,6）………………………………………………………… 42
Armchair（7,7）………………………………………………………… 44
Armchair（8,8）………………………………………………………… 47
Armchair（9,9）………………………………………………………… 52
Armchair（10,10）……………………………………………………… 56
5.2-2 Zigzag接上官能基探討
Zigzag（5,0）……………………………………………………………58
Zigzag（6,0）……………………………………………………………60
Zigzag（7,0）……………………………………………………………62
Zigzag（8,0）……………………………………………………………63
Zigzag（9,0）……………………………………………………………64
Zigzag（10,0）………………………………………………………… 66
5.3 综合討論………………………………………………………………………67
第六章 結論……………………………………………………………………………73
參考文獻……………………………………………………………………………… 75
附錄 A 接上不同官能基後Armchair與Zigzag之HOMO、LUMO能階位置變化…77
附錄 B 碳奈米管接上官能基後能階變化圖及IP圖………………………………89


表次
表1.1 單層碳管與多層碳管的直徑 ………………………………………………………7
表1.2 碳奈管與傳統材料機械強度比較 …………………………………………………8
表1.3 碳奈管的可能利用領域 ……………………………………………………………9
表2.1 各種碳質材料的場發射效能………………………………………………………14
表5.1 Armchair HOMO、LUMO位置及Band-gap變化……………………………………31
表5.2 Zigzag HOMO、LUMO位置及Band-gap變化……………………………………… 35
表5.3 碳奈米管Armchair(5,5)~(10,10)的徑長比…………………………………… 69

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