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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 Ab Initio Methods of Calculating Surface Plasmons on Noble Metal(111) and H/Noble Metal(111) |
Authors: | Ting-Fu Lai 賴亭甫 |
Advisor: | 李佳翰(Jia-Han Li) |
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, surface plasmons,time-dependent density functional theory,interband transition,electronic band structure,electron energy loss spectroscopy, |
Publication Year : | 2013 |
Degree: | 碩士 |
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。 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. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/60951 |
Fulltext Rights: | 有償授權 |
Appears in Collections: | 工程科學及海洋工程學系 |
Files in This Item:
File | Size | Format | |
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ntu-102-1.pdf Restricted Access | 8.55 MB | Adobe PDF |
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