本文使用分子動力學模擬方法來研究奈米合金團簇之動力學與結構特性，以及團簇沈積於單晶基板上之物理傳輸過程以及磊晶結構成長現象。研究首先分析團簇不同種類分子之速度分佈曲線差異，並指出團簇總體分子的速度分佈曲線可由各成份曲線的依合金比例合成。隨後研究分子的擴散能力，討論分子的擴散能力差異對團簇結構的影響，以及團簇表面偏析現象的觀察，並分析異種分子間的互相影響作用。對於團簇沈積過程的相關物理現象，則使用單金屬銅沈積模型來研究。模擬結果對於除了觀察撞擊階段的分子擴散、動量及能量傳遞現象外，也針對鬆弛過程的溫度衰退曲線以及磊晶成長現象作分析。對於團簇沈積薄膜的成長機制分析，則透過二維模型來研究，結果除了說明薄膜成長過程的空缺形成機制外，也指出薄膜表面可能存在具有混沌動態搖晃行為之奈米島狀或柱狀結構。
由於分子特性有所差異，合金團簇沈積在基板上的擴散及磊晶現象均與單金屬團簇沈積不同。本文探討鈀鉑和鈀銀團簇在鈀基板上的沈積現象，並著重於團簇內溫度對製程之影響，因此團簇入射能量僅考慮微能量沈積。研究首先觀察團簇內溫度對於其動態與結構特性的影響，並比較兩種團簇的差異。分析結果指出鈀合金中添加鉑原子會降低鈀原子的擴散能力，而加入銀原子則相反，而原子活動力的差異也影響團簇沈積之磊晶結構成長。對於微能量或低能量團簇沈積，研究結果指出提高團簇內溫度能有效改善磊晶薄膜的品質，而其中鈀銀團簇沈積的磊晶薄膜更是比鈀鉑薄膜佳。

This study used the molecular dynamics simulations to investigate the transport phenomena and epitaxial growth of the alloy cluster beam deposition. First, the velocity distributions of the atoms in a nano-alloy cluster were investigated by introducing a series of ternary and binary alloy clusters. The results indicated that the velocity distributions of different types of atoms in both static and moving clusters would obey the Maxwell’s velocity distribution. The diffusing behaviors of the atoms in a cluster were also discussed from a viewpoint of the interatomic interactions. The transport phenomena and the temperature relaxation profiles of the cluster-surface collision system were then studied by simulations of the monometallic cluster deposition. The 2-D analysis of the nanostructure growth mechanisms showed that epitaxial films and voids were both produced by the cluster-island and island-island collision mechanism. As an important characteristic of the thin films formed by cluster deposition, the rocking structures with a nonzero momentum were found on the surface of the growth films and could cause great effects upon the properties of films, especially in the nano-processing and chemical catalysis.
Finally, the internal temperature dependence of the soft-landing process of Pd1-a-Pta and Pd1-a-Aga clusters was studied. By analysis of the velocity distribution and diffusion coefficient of the bimetallic cluster, Pd atoms were found to improve the diffusibility of Pt atoms in Pd1-a-Pta clusters but reduce the mobility of Ag atoms in Pd1-a-Aga clusters. The analysis of radial composition distributions showed that Pt-core/Pd-shell and Pd-core/Ag-shell structure of the clusters were formed at high internal temperature through the atomic migrations. The epitaxial growth of the deposited nanostructures was also enhanced as the internal temperature of clusters increased.

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