臺灣博碩士論文加值系統

摘要

薄膜建構單元與薄膜結構之間的關係，一直是許多學者與工程師深感興趣的問題。本研究藉由分子動力學程式DL-POLY，採用Sutton-Chen位能函數描述原子之間交互作用來模擬金/鉑叢聚沉積於金/鉑基材的過程。以瞭解在帶電叢聚模型假設下，金叢聚與鉑叢聚沉積在基材上沉積之結構變化。

首先針對影響叢聚結構之因素進行研究。由不同尺寸叢聚的均方根位移(MSD)結果顯示，叢聚尺寸越大其結構越穩定。由不同溫度叢聚的徑向分佈函數(RDF)結果顯示，叢聚溫度越低，其結構越穩定。前者是由於尺寸大的叢聚內部原子受到較多原子間之束縛而不容易移動，後者是由於低溫時原子動能較小。不論由MSD或RDF均顯示鉑叢聚比金叢聚穩定。

接著進行同材質及異材質之金/鉑叢聚沉積模擬，包括「金叢聚沉積於金基材」、「鉑叢聚沉積於鉑基材」、「金叢聚沉積於鉑基材」和「鉑叢聚沉積於金基材」四種情況，並觀察叢聚尺寸改變造成之影響。結果發現尺寸較大之叢聚，其結構調整時間較長。金叢聚沉積時結構調整所需之時間比鉑叢聚長。且此調整結構所需時間與基材無關。金叢聚沉積造成之接觸角小於90度，鉑叢聚沉積造成之接觸角大於90度。接觸角與基材之材質及叢聚之尺寸關係不大。結構調整所需之時間和接觸角的大小，皆與叢聚原子間的作用力有關。原子間作用力較大之鉑原子叢聚，其結構調整時間較短而形成之接觸角較大。原子間作用力較小之金原子叢聚，其結構調整時間較長而形成之接觸角較小。

本研究結果顯示，以溫度1000K之金/鉑叢聚沉積於溫度800K之金/鉑基材，在沉積過程造成的叢聚之結構改變，皆呈現以叢聚材料為主要影響因素。本研究之分子動力學模擬結果可作為金/鉑薄膜沉積機制之參考。

目錄
誌謝 I
摘要 II
目錄 III
圖目錄 V
表目錄 VIII
Ch1緒論 1
1.1奈米科技與奈米元件 1
1.2薄膜之應用與重要性 1
1.3薄膜成長與建構單元 2
1.4以模擬計算研究薄膜沉積 3
1.5 研究目的與動機 3
Ch2文獻回顧 5
2.1薄膜成長 5
2.2帶電叢聚模型（Charged Cluster Model，CCM） 8
2.3文獻上模擬CCM的方式 10
Ch3研究方法 14
3.1分子動力學原理介紹 14
3.1.1分子動力學原理與演算法介紹 14
3.1.2位能函數與分子動力學模擬 15
3.2研究目的與研究流程 26
3.2.1研究目的 26
3.2.2研究流程 26
3.3模擬條件 29
3.3.1系統幾何條件 29
3.3.2模擬執行條件 31
3.3.3 計算工具 35
3.4異質叢聚沉積之接觸角及叢聚與基材間表面能之計算方法 37
3.4.1以幾何方式求接觸角 37
3.4.2以擬合輪廓(fit contour)方式求得接觸角 39
3.4.3接觸角的判定 40
3.4.4 叢聚與基材間表面能之計算 41
Ch4結果分析與討論 43
4.1 叢聚尺寸與溫度對叢聚結構之影響 43
4.1.1 在1000K下，改變叢聚尺寸對叢聚結構之影響 43
4.1.2 溫度對叢聚結構之影響 45
4.2 改變叢聚尺寸與叢聚材料對磊晶之影響 47
4.2.1叢聚尺寸與叢聚材料對磊晶之影響 48
4.4.2叢聚尺寸與叢聚材料對叢聚接觸角之影響 54
Ch5 結論與未來工作 59
參考文獻 61
附錄A DL-POLY組態檔設定（輸入檔範例） 67
A.1 DL_POLY輸入檔說明與範例 67
A.1.1 DL_POLY簡單介紹 67
A.1.2 CONTROL檔案格式 69
A.1.3 CONFIG檔案格式 72
A.1.4 FIELD檔案格式 74
A.2 簡單範例 76
範例一：球狀叢聚 76
範例二：基材排列 78
範例三：混合結構 80
附錄B 小尺寸叢聚（半徑2.5a0）平衡時之溫度曲線 84
附錄C 均質成核與異質成核 86
C.1均質成核（homogeneous nucleation） 86
C.2異質成核（heteogeneous nucleation） 89
C.2.1 濕潤因子 90
C.2.2 Young’s Equation 92
附錄D 使用密度輪廓法計算接觸角 94
D.1 擬合密度輪廓演算法 94
D.2 小叢聚與大叢聚之密度輪廓 101

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