第5章 結論與建議
5.2 建議與未來展望
針對本研究中以火炎演算法及密度泛函理論模擬二氧化鈦奈米團簇 提出幾個建議，作為未來改進之參考，使得相關之研究更為完善。
1. 火炎演算法部份由於使用較簡化的勢能，所以搜尋出來之結構與密度 函理論計算之結構仍有一段差距，可使用較為複雜之勢能縮短收斂 結果上的差異
2. 火炎演算法在搜尋時容易找出對稱高之結構，但不見得是最穩定之結 構。可以選用其他演算法尋找更穩定之結構
3. 可研究其他應用廣泛之觸媒材料其奈米團簇之特性，如二氧化鈰。
作 者
姓名： 張慶昇
民國 72 年 6 月 29 日生 學歷：
國立中山大學學士 92/9-95/6 國立中山大學碩士 95/9-97/6
個 人 著 作
國際期刊
1. Jee-Gong Chang; Shin-Pon Juand Ching-Sheng Chang. “A Computational Study on Adsorption Configurations and Dissociative Reactions of HN3 Molecule on TiO2 Anatase (101) Surface” J. Phys. Chem. C. (Revised)
2. Jee-Gong Chang; Shin-Pon Juand Ching-Sheng Chang. “Adsorption
configuration and dissociative reaction of NH3 on anatase (101) surface with and without hydroxyl group” J. Phys. Chem. C. (submitted)
3. Hui-Lung Chen; Shin-Pon Ju; Jee-Gong Chang and Ching-Sheng
Chang. “Structural properties of CenO2n (n=1－5) nanoparticle : Molecular Mechanics and First Principle studies” Chin. J. Catal. (2008) (In Press) 國際研討會
1. Jee-Gong Chang; Shin-Pon Ju; Jian-Ming Luand Ching-Sheng
Chang. “Adsorption and Reaction of Hydrazoic Acid on TiO2 anatase (101) surface by first-principals calculation” 第四屆國際量子工程科學會議. 2006/7/8 2. Jee-Gong Chang; Shin-Pon Ju; Jian-Ming Lu; Ching-Sheng Chang and M. C.
Lin. “Adsorption and Reaction of Ammonia on TiO2 anatase (101) surface and rutile(110) by first-principals calculation” Joint symposiums on Chemical Kinetics and Renewable Energy: from Gas Phase to Condensed Phase. 2007/6/5-9
3. Shin-Pon Ju; Hui-Lung Chen; Jee-Gong Changand Ching-Sheng
國內研討會
1. 張自恭，盧建銘，朱訓鵬，張慶昇 “Adsorption and Reaction of Ammonia on TiO2 anatase (101) surface by first-principals calculation” 第一屆台灣氫能與燃 料電池學術研討會 2006/11/1~2
2. 朱訓鵬，陳輝龍，張自恭，翁盟雄，張慶昇 “運用第一原理計算研究二氧化 鈦奈米顆粒之結構與電性分析” 精密機械與製造科技研討會 2008/5/23~25
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