臺灣博碩士論文加值系統

我們使用基本原理分子動力方法，來研究氣態碳原子的初始位置對附著於C(100)表面的性質的影響。在這三種情形下，氣態碳原子不會穿過dimer層甚至在開放的表面上。我們並發現氣態碳原子會與下層兩個碳原子及一個在其真空邊移動的氫原子鍵結。

We have used the first-principle molecular-dynamics method to study the dependence of the sticking property of a C gas-phase atom on C (100) on its initial position. For all the three cases, Cn never penetrates through the dimer layer even when Cn impinges on an opening in the surface. We find Cn becomes bonded with two substrate C atoms and one hydrogen atom with the hydrogen atom moving on the vacuum side.

I. Introduction ．．．．．．．．．．．．．．1
II. Calculation method ．．．．．．．．．．．2
1. Density-functional theory (DFT) ．．．．3
2. Local-density approximation (LDA) ．． 11
3. ab initio molecular dynamics technique．13
4. Heat dissipation ．．．．．．．．．．．22
III. Structural models ．．．．．．．．．．．23
IV. Result and discussion．．．．．．．．．．24
V. Conclusion．．．．．．．．．．．．．．．．27
VI.Reference ．．．．．．．．．．．．．．．．28
Figure captions．．．．．．．．．．．．．．．30
Figure．．．．．．．．．．．．．．．．．．．32

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