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論文名稱 Title |
以密度泛函理論研究單壁奈米碳矽管於外力變形下之機械與電子特性 A Density Functional Study on Mechanical and Electronic Properties of Single-Wall Silicon-Carbon Nanotube under the Deformation by External Force |
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系所名稱 Department |
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畢業學年期 Year, semester |
語文別 Language |
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學位類別 Degree |
頁數 Number of pages |
55 |
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研究生 Author |
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指導教授 Advisor |
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召集委員 Convenor |
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口試委員 Advisory Committee |
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口試日期 Date of Exam |
2009-07-04 |
繳交日期 Date of Submission |
2009-08-20 |
關鍵字 Keywords |
密度泛函理論、電子性質、機械性質、軸向應變、碳化矽奈米管 electronic properties, axial strain, mechanical properties, SiC tube, density functional theory |
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統計 Statistics |
本論文已被瀏覽 5648 次,被下載 2066 次 The thesis/dissertation has been browsed 5648 times, has been downloaded 2066 times. |
中文摘要 |
本論文利用密度泛函理論模擬單壁碳化矽奈米管於單軸應力下拉伸變形之機械及電子性質,發現最高占據軌域與最低未占據軌域能隙差 (HOMO-LUMO Gap)將隨應變率增加而變小,曲線在應變率11%前後有兩種不同斜率之變化。此外我們將用不同應變下之各個平衡結構探討部分電子態密度(Partial Density of States, PDOS)、鍵級(Bond Order, BO)、以及電子密度差(Deformation Density)等電荷分布情形。最後將一氧化碳分子吸附於碳化矽奈米管表面,討論應變率對於吸附能及碳化矽奈米管表面電荷分佈之影響。 |
Abstract |
In this thesis, mechanical and electronic properties of a (4,4) SiC nanotube under different tensile strain were investigated by density functional theory (DFT) calculation. The HOMO-LUMO gap of nanotube will significantly decrease linearly with the increase of axial strain. Two different slopes are found before and after an 11% strain in the profile of HOMO-LUMO gap versus strain. The partial density of states, bond order and electronic deformation density were discussed for demonstrating the strain effect on the electronic properties of SiC nanotube under axial strain. The adsorption mechanism of CO on SiC nanotubes with different axial strains as well as the charge distributions after the adsorption were also discussed. |
目次 Table of Contents |
目錄 I 圖目錄 III 表目錄 IV 中文摘要 V Abstract VI 第一章 緒論 1 1.1研究動機與目的 1 1.2 碳化矽奈米管簡介與文獻回顧 3 1.3 本文架構 7 第二章 理論介紹 8 2.1密度泛函理論(Density Functional Theory) 8 2.1.1 電子密度(Electric Density) 8 2.1.2 Thomas-Fermi model 9 2.1.3 Hohenberg-Kohn model 9 2.1.4 Kohn-Sham equation 9 2.2 原子級應力數值計算 13 第三章 結果與討論 17 3.1單壁奈米碳矽管結構分析 17 3.1.1 模擬模型建構 17 3.1.2 模擬流程圖 20 3.1.3 HOMO-LUMO Gap與結構分析 21 3.2 電性分析 26 3.3 一氧化碳分子吸附分析 33 3.3.1 不同吸附點及應變率之一氧化碳吸附分析 33 第四章 結論與建議 39 4.1 結論 39 4.2 建議與未來展望 40 |
參考文獻 References |
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