本文利用分子動力學模擬方法，研究直徑兩奈米以下之多殼螺旋金奈米線之動態行為。本文研究分成兩部份:一. 奈米線之振動性質研究。探討奈米線在不同軸向應變下的振動行為，以深入了解其原子動態特性。除此之外，在拉伸變形過程中計算出各種不同物理量，包括應力應變關係曲線、降服應力和原子之間的平均鍵長統計；二.互相交錯的奈米線之自組裝行為研究。對奈米線兩端點設定不同邊界條件:固定金奈米線兩端點之邊界和兩端點皆受彈簧力作用之邊界，分別探討兩奈米線之自我組織過程，以及結合處原子運動軌跡及結構變化等特徵的描述。本模擬除了形態結構的展示外，更利用角度關係函數(Angular Correlation Function, ACF)來解釋結構的特徵角度及相變態過程。

The molecular dynamics is employed to investigate the dynamical behavior of helical multi-shell gold nanowire with diameter < 2nm . The study can be arranged into two parts, which are part I “The investigation of the dynamical behavior of 7-1 gold nanowire on different axial strain” and part II “the investigation of the self-assembly of crossed multi-shell gold nanowires ”. In part I: We investigate the dynamical behavior of 7-1 gold nanowire on different axial strain. Some physical properties can also be determined during the tensile process, which including the strain-stress relationship, yield stress, and bond length. Moreover, vibrational properties under different tensile strains also are discussed . In part II: The aim of this work is to investigate the effect of fixed and flexible boundary conditions during the self-assembly of crossed multi-shell gold nanowires. The atomic trajectory and deformation morphology have been discussed during the assembly process. In addition, the structure transformation has also been observed on the junction by estimating the Angular Correlation Function (ACF).

目錄
誌謝
目錄
表目錄
圖目錄
符號說明
中文摘要
英文摘要

第一章 緒論
1.1 研究動機與目的
1.2 奈米線與奈米線陣列簡介
1.3 奈米金屬晶體與金屬奈米線之振動性質研究文獻回顧
1.4 本文架構
第二章 分子動力學理論方法
2.1勢能函數
2.2 運動方程
2.3 溫度修正方法
2.3.1 Rescaling 方法
2.3.2 Nos&eacute;-Hoover 方法
2.4 原子級應力計算方法
2.5 角度相關函數 (Angular Correlation Function, ACF)
2.6 速度-速度自相關函數(Velocity-Velocity Autocorrelation Function ,VACF)
2.7 聲子密度狀態函數 (Phonon Density of State, DOS)
第三章 分子動力學數值方法
3.1 鄰近原子表列法
3.1.1 Verlet List表列法
3.1.2 Cell Link表列法
3.1.3 Verlet List表列法結合Cell Link表列法
3.2 無因次化
3.3 分子動力學於拉伸試驗之流程圖
第四章 結果分析與討論
4.1 物理模型
4.2 鍵長變化
4.3 巨觀金塊材與金奈米粒子的振動行為
4.4 7-1金奈米線的振動性質
第五章 7-1金奈米線的自組裝的接合特性與結果探討
5.1 摘要
5.2 自組裝
5.2.1 物理模型之建構
5.2.2 邊界條件及研究探討
5.2.3 溫度效應及研究探討
5.2.4 結構特徵第六章 結論與建議
6.1 結論
6.2 建議與未來展望 57
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