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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 李佳翰(Jia-Han Li) | |
dc.contributor.author | Ting-Fu Lai | en |
dc.contributor.author | 賴亭甫 | zh_TW |
dc.date.accessioned | 2021-06-16T10:38:05Z | - |
dc.date.available | 2018-08-27 | |
dc.date.copyright | 2013-08-27 | |
dc.date.issued | 2013 | |
dc.date.submitted | 2013-08-13 | |
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dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/60951 | - |
dc.description.abstract | 密度泛函理論是一個從量子力學觀點研究基態電子結構的重要理論。但是表面電漿是電子處於激發態之行為。所以本研究使用與時有關之密度泛函理論來描述表面電漿。特別的是,線性回應時依之密度泛函理論可以用來探討分子在金屬表面的分子鍵結行為。利用此方法研究貴金屬表面經過吸附氫分子後如何影響原本無吸附氫分子時貴金屬的表面電漿。先使用較合適的交換相關能函數來修正貴金屬的能帶值,得到更貼近實驗的貴金屬能帶,之後再利用線性回應時依之密度泛函理論來探討貴金屬表面有無吸附氫原子兩種情況下之光學特性,經過模擬分析後,可以觀察到表面電漿能量的改變。證實可以利用這個特性來改變無吸附分子的貴金屬之表面電漿。 | zh_TW |
dc.description.abstract | Time-dependent density functional theory is used to research electronic structure in excited state. This research is investigates the molecular binding on the surface and affecting the original surface plasmons on the model system H/noble metal (111) using linear-response time-dependent density functional theory. Using an orbital-dependent exchange correlation functional to modify the description of the noble metal band, this can be avoiding overestimate of the screening effect. This research is discusses the electronic structure and optical property between clean noble metal surface with and without monolayer hydrogen through electronic band theory and electron energy loss spectroscopy. From these modifications will obtain accurate description and modify the surface plasmons significantly. | en |
dc.description.provenance | Made available in DSpace on 2021-06-16T10:38:05Z (GMT). No. of bitstreams: 1 ntu-102-R00525069-1.pdf: 8757707 bytes, checksum: d228171156ee35b27e8043e5404b6269 (MD5) Previous issue date: 2013 | en |
dc.description.tableofcontents | 口試委員會審定書 #
誌謝 i 中文摘要 ii ABSTRACT iii STATEMENT OF CONTRIBUTION iv CONTENTS v LIST OF FIGURES viii Chapter 1 Introduction 1 1.1 Motivation 2 1.2 Literature Review 3 1.2.1 Collective Electronic Excitations at Surface 4 1.2.2 Plasmonic Properties of Metallic Structures 4 1.2.3 Interband Transition of Metal 4 1.2.4 Surface Plasmons between Material and Adsorbed Molecular 5 1.3 Framework of This Thesis 6 Chapter 2 The Electronic Structure Calculations 7 2.1 Basics 7 2.1.1 Schrodinger Equation 7 2.1.2 Hartree Fock Theory 8 2.1.3 Thomas-Fermi Model 10 2.2 Density Functional Theory 11 2.2.1 Hohenberg-Kohn Theorem 11 2.2.2 Kohn-Sham Equation 13 2.3 Linear Density Response Function in the Projector Augmented Wave (PAW) Method 15 2.3.1 Projector Augmented Wave (PAW) Method 15 2.3.2 Linear Density Response Function 19 2.4 Exchange and Correlation Energy Functional 21 2.4.1 Local Density Approximation (LDA) 21 2.4.2 Gritsenko, Leeuwen, Lenthe, Baerends (GLLB-sc) potential 22 2.5 Self-Consistent Calculations 24 2.6 Electron Energy Loss Spectroscopy (EELS) 25 Chapter 3 Simulation Results of the Model System Noble Metal(111) and H/Noble Metal(111) 28 3.1 Geometric Structure of Noble Metal(111) and H/Noble Metal(111) 28 3.1.1 Geometric Structure of Noble Metal(111) 28 3.1.2 Geometric Structure of H/Noble Metal(111) 31 3.1.3 Surface Brillouin Zone (SBZ) 33 3.2 Analysis and Discussion the Electronic Band Structure 34 3.2.1 Electronic Band Structure of Noble Metal(111) 34 3.2.2 Electronic Band Structure of H/Noble Metal(111) 37 3.3 Analysis and Discussion the Electron Energy Loss Spectroscopy (EELS) 40 3.3.1 Electron Energy Loss Spectroscopy (EELS) of Noble Metal(111) 40 3.3.2 Electron Energy Loss Spectroscopy (EELS) of H/Noble Metal(111) 44 Chapter 4 Conclusions and Future Work 48 4.1 Conclusions 48 4.2 Future Work 49 Appendix 50 REFERENCE 56 VITA 61 | |
dc.language.iso | en | |
dc.title | 第一原理方法計算貴金屬(111)表面及貴金屬(111)表面吸附單層氫原子之表面電漿 | zh_TW |
dc.title | Ab Initio Methods of Calculating Surface Plasmons on Noble Metal(111) and H/Noble Metal(111) | en |
dc.type | Thesis | |
dc.date.schoolyear | 101-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 許文翰(Wen-Hann Sheu),林祥泰(Shiang-Tai Lin),蔡政達(Jeng-Da Chai),吳俊德(Jiun-De Wu) | |
dc.subject.keyword | 表面電漿,與時有關之密度泛函理論,能帶躍遷,電子能帶,電子能量損失光譜, | zh_TW |
dc.subject.keyword | surface plasmons,time-dependent density functional theory,interband transition,electronic band structure,electron energy loss spectroscopy, | en |
dc.relation.page | 61 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2013-08-13 | |
dc.contributor.author-college | 工學院 | zh_TW |
dc.contributor.author-dept | 工程科學及海洋工程學研究所 | zh_TW |
顯示於系所單位: | 工程科學及海洋工程學系 |
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