本論文主要採用理想之Morse勢能函數以及能模擬非金屬碳原子與過渡金屬原子間的勢能函數模擬系統中分子彼此間之交互作用，利用該勢能函數並以分子動力學方法配合Velocity Verlet Algorithm分別探討薄膜沉積的界面物理機制與原子力顯微鏡掃描材料界面的物理現象。在薄膜沉積的模擬中探討的製程參數包括沉積基板的幾何形狀、入射粒子動能及界面能量傳遞的物理機制及其對薄膜品質的影響。於進行原子力顯微鏡掃描材料界面問題研究時，討論探針界面粒子的吸附、奈米尺寸下的壓痕與表面破壞的物理機制及該界面現象對探針動態行為的影響。

　　由薄膜製程的模擬結果中可知，當入射粒子能量較低的時沉積薄膜存在較多的空孔且薄膜覆蓋率較低；本研究中提出界面熱傳時間指標 ( time to reach the state of thermal equilibrium)及粒子的平均自由時間的比較。由結果可知粒子沉積於基板表面後的運動能力運動能力，若粒子運動能力較強則薄膜沉積品質較佳，但過大的運動能力則會造成薄膜表面的破壞而影響薄膜的品質；而基板的幾何形狀會對入射的粒子產生遮蔽效應形成較大的空孔，進而影響薄膜的品質。

　　由原子力顯微鏡掃描材料界面問題研究時所得的結果可知，探針於界面受到粒子的吸附，對材料表面產生侵蝕性的表面破壞，而於材料表面產生孔穴阻擋了探針的前進並對探針產生了擾動，此擾動對原子力顯微鏡在偵測表面時造成失真。本研究進ㄧ步追蹤探針的軌跡，從軌跡圖來判讀此雜訊對探針動態行為的影響。

　The Morse and Morse-like potentials are used to predict the particle interaction of the system. These problems are investigated by the Velocity Verlet Algorithm in the field of molecular dynamics. These works include sputtering phenomenon of early-stage film growth on the interface molecular behavior and Atomic Force Microscope interface phenomena. In thin film growth simulation, the influence of the impact velocity upon the coating parameters is investigated by varying the incident energy of the deposited atoms and substrate geometry. The current results indicate that the re-sputtering is poor when atoms are deposited at low incident energies upon a low temperature substrate. At a higher incident energy and high incident group density, the re-sputtering phenomenon is significant, which results in a topography defect.

　Furthermore, This study performs molecular dynamics simulations in order to clarify the atomic-scale stick-slip behavior commonly observed when performing surface measurements using an Atomic Force Microscope (AFM). In investigating the surface effects of adhesion, contact deformation, nanoindentation and fracture which occur when a diamond tip interacts with a copper surface, this study considers that both the substrate and the tip deform. The theoretically predicted dynamic behavior of the AFM cantilever tip includes tip oscillation and noise induced by adhesion, nanoindentation and fracture effects. Molecular dynamics simulations are performed to clarify the atomic-scale friction mechanisms associated with surface deformation and to investigate the dynamic behavior of the tip during AFM surface measurement. The relative influences of the adhesion, nanoindentation and fracture effects upon the stick-slip phenomenon are investigated.

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