國立中山大學,National Sun Yat-sen University,學位論文,thesis/dissertation,氣態碳原子的起始位置對其附著到碳(100)表面的特性的影響 ,The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position

論文名稱 Title	氣態碳原子的起始位置對其附著到碳(100)表面的特性的影響 The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position
系所名稱 Department	物理學系 Department of Physics
畢業學年期 Year, semester	90 學年度第 2 學期 The spring semester of Academic Year 90	語文別 Language	英文 English
學位類別 Degree	碩士 Master	頁數 Number of pages	46
研究生 Author	鍾文杰 Chung-Wen Chieh
指導教授 Advisor	蔡民雄 Min-Hsiung Tsai
召集委員 Convenor	蔡秀芬 Shiow-Fon Tsay
口試委員 Advisory Committee	劉謹輔 Chin-Fu Lin
口試日期 Date of Exam	2002-06-29	繳交日期 Date of Submission	2002-07-08
關鍵字 Keywords	分子動力模擬、密度函數理論 ab-initio molecular dynamics technique, density-functional theory
統計 Statistics	本論文已被瀏覽 5710 次，被下載 1143 次 The thesis/dissertation has been browsed 5710 times, has been downloaded 1143 times.

中文摘要
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。
Abstract
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.

目次 Table of Contents
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

參考文獻 References
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