臺灣博碩士論文加值系統

我們選用DFT-B3LYP及DFT-PBE方法，搭配6-31+G基底函數，來計算不同大小的H-terminated Si(111) clusters，H-terminated Si(111) cluster是指除了矽表面原子以外，其餘的dangling bonds均以氫原子加以消除。H-terminated Si cluster model常被用於計算模擬Si(111)表面的表面性質、吸附或表面化學反應，然而H-terminated Si cluster model是否能適當的模擬矽表面並沒有被詳細的探討過。在本研究中，建構了許多不同大小的H-terminated Si(111) cluster：Si22H27、Si30H31、Si34H35、Si42H39、Si46H43、Si54H47、Si58H51，並分析了Surface density of state及Spin density of state，將其結果與Bare Si cluster及Slab model比較，其計算結果顯示出，H-terminated Si(111) cluster的系統中，即使是最大的Si58H51 cluster也與無限延伸的表面系統差異甚大。我們也利用氫原子的吸附做實際的測試，其結果發現，在H-terminated Si(111) cluster的系統中，cluster的大小對於氫原子的吸附能幾乎沒有影響。

Density functional B3LYP and PBE with 6-31+G basis sets were applied to study H-terminated Si(111) cluster with different size and shape. The H-terminated Si cluster is a model which dangling bonds of Si are eliminated by adding hydrogen atoms and only those of Si surface are conserved. It is a common model to study clean surfaces, adsorption, and surface chemical reactions on the Si surface. However, the validity of H-terminated Si cluster mimicking real surface is not closely scrutinized. In this study, different size and shape H-terminated Si clusters were constructed. For our purpose, the surface and spin density of state were calculated and compared with those of bare Si cluster model and slab model. The results of density of state analysis show the H-terminated Si cluster is far from the extended surface system, even for cases of the cluster size up to Si58H51. The results of adsorption reaction show that the bare Si clusters have obvious size effect, but H-terminated Si clusters don't have.

圖目錄 .................................................................. I
表目錄 .................................................................. III
中文摘要 ................................................................ IV
英文摘要 ................................................................ V
第一章 前言.............................................................. 1
第二章 計算模型與方法 ................................................... 9
第三章 結果與討論 ....................................................... 16
Part I. H-terminated Si(111) clusters的
Surface Density of State ................................ 16
Part II. H-terminated Si(111) cluster、Bare Si(111) cluster及
Slab model的比較 ........................................ 28
Part III. 氫原子吸附於Si(111) cluster表面.......................... 40
第四章 結論.............................................................. 48
參考文獻 ................................................................ 50
附錄 .................................................................... 54

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