本文係利用分子靜力學建構非晶態ZnO之結構，並先以Basin-Hopping演算法配合白金漢勢能從局部穩定結構當中找出不同晶態與非晶態組成比例之ZnO結構，接著再利用徑向分佈函數（radial distribution function, RDF）判斷是否為非晶態結構，而後利用配位數（coordination number, CN）去分析其結構內部原子間之鍵長以及角度。另外，本文使用找出的非晶態結構後以分子動力學將其升溫，並計算配位數的分佈以及鋅及氧原子間的鍵長、鍵角等物理量，分析晶態與非晶態ZnO內部結構隨著溫度上升時之變化情形。

In this study, we employ molecular statics to construct the structure of amorphous zinc oxide. First, we find out the first number of higher energy structures in all local stable structures by Basin-Hopping algorithm, which are separated into different ratio of crystalline/amorphous zinc oxide structures, and then we judge the type of zinc oxide structure by radial distribution function. In addition, we use coordination number to analyse the interatomic bond length and bond angle in the structures. Furthermore, we employ molecular dynamics to increase the temperature of amorphous zinc oxide structures, and then use the distribution of coordination number, bond length and bond angle between zinc and oxygen atom to analyse the change of the local structure of amorphous zinc oxide during the heating process.

圖目錄 III
表目錄 V
中文摘要 VI
Abstract VII
第一章 緒論 1
1.1本文架構 1
1.2研究動機與目的 2
1.3 ZnO簡介 4
1.3.1 ZnO的奈米結構及其性質 4
1.3.2 ZnO晶態奈米結構性質探討 5
1.3.3 ZnO非晶態奈米結構性質探討 7
1.4文獻回顧 11
第二章 分子力學模擬方法 13
2.1分子靜力學理論方法 13
2.1.1勢能函數 13
2.1.2 Basin-Hopping演算法 15
2.1.3火焰演算法 17
2.2分子動力學理論方法 18
2.2.1運動方程式 19
2.2.2積分法則 20
2.2.3系綜 21
2.2.4溫度修正 22
2.2.5時間步階選取 24
2.2.6截斷半徑法 26
2.2.7週期性邊界 27
2.2.8徑向分佈函數 28
2.2.9配位數 29
第三章 結果分析與討論 31
3.1起始非晶態ZnO結構模形建立 31
3.2升溫過程探討 41
3.2.1晶態ZnO升溫過程分析 41
3.2.2非晶態ZnO升溫過程分析 51
第四章 結論與建議 58
4.1結論 58
4.2建議與未來展望 59
參考文獻 60

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