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研究生:沈柏青
研究生(外文):Bo-Ching,Sheng
論文名稱:雙邊氧化石墨烯的幾何和電子特性
論文名稱(外文):Geometric and ElectronicProperties of Double-Side Graphene Oxides
指導教授:林明發林明發引用關係
指導教授(外文):Ming Fa Lin
學位類別:碩士
校院名稱:國立成功大學
系所名稱:物理學系
學門:自然科學學門
學類:物理學類
論文種類:學術論文
論文出版年:2016
畢業學年度:104
語文別:中文
論文頁數:26
中文關鍵詞:第一原理石墨烯氧化石墨烯
外文關鍵詞:First-principles calculationgrapheneGraphene Oxide
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此論文利用第一原理模型去研究單層石墨烯雙邊接氧(氧化石墨烯)於不同的排列組合下系統的幾何和電子性質。所模擬的系統組成的其中一個氧原子都是在固定位置,另一個在可排列的不同位置。系統組成分別為zigzag 2*2、zigzag 3*3和armchair 2√3*2√3,其中各有三種、七種和十種結構。從中可發現由排列的位置可分析各幾何結構的鍵長關係,並從中發現同分異構物的情況。而電子特性和實驗室以前的研究結果相同(石墨烯單邊接氧,氧的Px和碳強烈鍵結,另一個軌域則幾乎沒有)。

關鍵字: 第一原理、石墨烯、氧化石墨烯。

The thesis is based on the first-principles calculations. In our studies, pure graphene structures are classified into the following configurations Z2 (zigzag2*2), Z3 (zigzag3*3), A2 (armchair2√3*2√3). On the other hand, various graphene oxides are classified into Z21 ~ Z23 (zigzag2*2), Z31 ~ Z37 (zigzag3*3), A21 ~ A210 (armchair2√3*2√3) . One oxygen atom is fixed to the corner of supercell, while another atom is placed at different bridge-side sites, which can correspond to three, seven and ten kinds of structures for each class. It is found that the uniformity of oxygen distribution determines whether the oxygen will be on the bridge-side, and the existence of isomers. Higher degrees of uniformity enable stronger C-O bonds with shorter bond lengths. At the same time, the nearest C-C bonds are weakened, and their bond lengths are lengthened.
In the discussion of electrical characteristics, comparisons are made on the energy band structures for the structures with lowest formation energies from three different concentrations. In all, as the concentration of oxygen is reduced, the contribution from oxygen decreases, and only shows in the deeper energy zone. Also, the density of states reveals that Pz orbitals of oxygen strongly bond with Pz orbitals of carbon; Px orbitals of oxygen bond with Pz orbitals of carbon and Px orbitals of oxygen; Py orbitals of oxygen have very few interactions with other orbitals.

Key words: First-principles calculation, graphene, Graphene Oxide

第一章 導論............................................1
第二章 理論計算與方法...................................3
第三章 結果與討論
第一節 幾何結構....................................4
第二節 電子特性...................................15
第四章 總結...........................................23
參考文獻..............................................24

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