利用第一原理的方法研究不同層狀結構在矽(111) 和碳化矽(0001) 表面上的
原子和電子結構。首先對於一維金屬線系統，我們有系統性的檢查了具有鏈
狀蜂巢結構特性的金矽(111)-(5×2) 的表面重構，且與實驗能帶結構和掃描穿隧
顯微鏡影像圖做了詳細的討論。接著同樣從系統性的搜索中找到了銀矽(111) 表
面-c(12×2)，且得到跟實驗一致的掃描穿隧顯微鏡影像圖。此外，提供了一套從
3×1 到6×1 到c(12×2) 的相轉變機制。在二維金屬層狀系統中，我們重新檢查了
已被廣泛討論的鉛矽(111)-√7×√3 的表面重構，且藉由詳細的分析由實驗量測
所得的能帶圖，再次驗證了此系統的原子表面重構。最後討論2×2 石墨烯在碳化
矽(0001)-√3×√3 的表面系統，當石墨烯成長在碳化矽表面時會與基板間的作用
使原本的石墨烯線性能帶特性消失。接著利用崁入金屬會還原表面石墨烯的電子
特性，最後調整石墨烯和金屬層的距離，發現隨著間距減少會使得石墨烯線性能
帶因自旋軌道耦合的效果而造成自旋分裂增加。

Atomic and electronic structures of metal overlayers on the Si(111) surface were
studied by first-principles calculations. For the one-dimensional metal atomic wires
on Si(111), we first revisited and examined the models with a honeycomb chain
feature for the Au/Si(111)-(5×2) surface reconstruction systematically. Our newly
identified model reproduces certain key features in the angle-resolved photoemission
spectroscopy (ARPES) measurement and experimental scanning tunneling microscope
(STM) images. Next, similarly structural models for the Ag/Si(111)-c(12×2)
phase were also identified from a systematic search. The mechanisms of phase transitions from 3×1 to 6×1 and from 6×1 to c(12×2) have also been examined. The
simulated STM images of this c(12×2) model is in excellent agreement with the experimental STM images. On the other hand, for two dimensional metal overlayers
grown on Si(111), the band structures of Pb/Si(111)-√7×√3 surface reconstruction
were analyzed in detail, and are in good agreement with the identified bands in the
experimental study. Finally, we discuss the 2×2 graphene on SiC(0001)-√3×√3.
It becomes a buffer layer when graphene growth on SiC(0001) suface, and the Dirac
point of graphene will disappear. However, by intercalating Bi or Sb layer to become
a buffer layer make the Dirac cone of graphene will preserved. On the other hand,
for the Bi and Sb buffer layer the π and π* bands of the graphene exhibit spin–orbit
(SO) splitting will be shown.

論文審定書i
摘要ii
ABSTRACT iii
LIST OF FIGURES vi
LIST OF TABLES viii
1 Introduction 1
2 Honeycomb chain structure of the Au/Si(111)-(5×2) surface reconstruction 7
2.1 Abstract 7
2.2 Introduction 7
2.3 Computational Methods 8
2.4 Results and Discussion 9
2.5 Conclusion 12
3 Atomic and electronic structures of Ag/Si(111)-c(12×2) surface 17
3.1 Abstract 17
3.2 Introduction 18
3.3 Computational Methods 18
3.4 Results and discussion 20
3.5 Conclusions. 24
4 Electronic structure of the Pb/Si(111)-√7×√3 reconstruction 31
4.1 Abstract 31
4.2 Introduction 31
4.3 Computational Methods and Structural Models 32
4.4 Results and Discussion 33
4.5 Conclusions36
5 First-principles study of Bi and Sb intercalated graphene on SiC(0001) substrate 42
5.1 Abstract 42
5.2 Introduction 43
5.3 Computational methods 43
5.4 Results and discussion 44
5.5 Conclusions 49
6 Conclusion 56
Reference 58

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