我們利用局部密度近似法 (local-density approximation) (LDA)的密度泛函理論 (density functional theory) (DFT)的基本原理分子動力模擬方法(the first-principles molecular-dynamics　simulations method) (MD)計算碳原子附著在覆蓋氫之C(100)表面的性質。此研究主要在探討氣態碳原子以四個不同的角度( =0、π/8、π/6、π/4)入射時對於碳原子的軌跡及動能(Ek)轉移的影響。我們發現計算出的軌跡和動能的轉移，並不隨著入射角度 的不同而有明顯的變化，碳原子附著於表面的特性為何不因入射角而有明顯變化是由於化學吸附能相當大使得氣態碳原子的軌跡彎向表面，導致氣態碳原子被限制在一個小範圍內移動。

We use the first-principles molecular-dynamics　simulation method (MD), which is based on the density functional theory (DFT) with local-density approximation (LDA), to calculate the sticking property of a carbon atom on hydrogen covered C(100) surface. We focused on trajectories and kinetic energy transfer of the gas-phase C atom for four incident angles of =0, π/8, π/6 and π/4. We find that the calculated trajectories and the kinetic energy transfer of the gas-phase atom, Cn, overall are not very sensitive to the change of the incident angle. The insensitivity of the sticking property on the incident angle may be due to a large chemisorption energy, which bends the trajectory of Cn toward the surface, so that Cn is confined to move within a small range.

Contents


Ⅰ Introduction 1
Ⅱ Theory
2-1 Introduction 3
2-2 Density Functional Theory (DFT) 4
2-3 Local-Density Approximation (LDA) 10
2-4 ab-initio Molecular Dynamics Technique 11
Ⅲ Calculation Details 18
Ⅳ Results and Discussion 20
Ⅴ Summary 24
References 25
Tables 26
Figure Captions 26

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