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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 蔡政達(Jeng-Da Chai) | |
| dc.contributor.author | Chao-Yuan Chang | en |
| dc.contributor.author | 張肇元 | zh_TW |
| dc.date.accessioned | 2022-11-24T03:23:33Z | - |
| dc.date.available | 2021-10-04 | |
| dc.date.available | 2022-11-24T03:23:33Z | - |
| dc.date.copyright | 2021-10-04 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-09-10 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/80956 | - |
| dc.description.abstract | 在這篇論文中，我們以密度泛函理論研究三種類胡蘿蔔素 (Carotenoid)，包含 β 胡蘿蔔素、茄紅素 (Lycopene) 與 γ 胡蘿蔔素與其相關的分子結構。然而，由於 傳統密度泛函在較大的共軛結構這類強關聯系統會出現誤差，導致無法準確地取 得能量，而高階第一原理計算在計算大分子系統又過度費時且不切實際。因此， 我們使用溫度輔助密度泛函理論 (Thermally-Assisted-Occupation density functional theory) 研究共軛鏈上有 1 到 12 個異戊二烯 (isoprene) 的類胡蘿蔔素衍生結構。 由 TAOLDA 的計算結果顯示所有的類胡蘿蔔素及其衍生結構的基態都是單態， 且單態與三重態的能量差、游離能、基本能隙隨著鏈長的長度增加平緩減小;而 電子親和力和對稱化馮諾伊曼熵 (symmetrized von Neumann entropy) 則是逐漸地增 加。而這些分子基態的軌道佔據數 (orbital occupation number) 隨著系統的增大而 出現分數的軌道佔據數，這也指出了這些系統的多重自由基 (multi-radical) 特性， 更加證實了由 TAODFT 計算的正當性。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-24T03:23:33Z (GMT). No. of bitstreams: 1 U0001-0909202120244500.pdf: 9447968 bytes, checksum: 435f41161388723aabe3fbb428e2db06 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | "Chapter 1 Introduction 1 1.1 Carotenoids............................... 1 1.2 Motivation ............................... 2 Chapter 2 Theoretical background 7 2.1 KSDFT ................................ 7 2.2 TAODFT................................ 9 Chapter 3 Computational detail . . . . . . . . . . . . . . . . . . . 15 Chapter 4 Result and discussion . . . . . . . . . . . . . . . . . . . 17 4.1 Singlet-Triplet gap ........................... 17 4.2 Vertical ionization potential, vertical electron affinity, fundamental gap . . . . . . . . . . . . . . . . . . . 20 4.3 Symmetrized von Neumann entropy . . . . . . . . . . . . . . . . . . 21 4.4 Active Orbital Occupation Numbers . . . . . . . . . . . . . . . . . . 21 4.5 Visualization of the active orbitals . . . . . . . . . . . . . . . . . . . 26 Chapter 5 Summary . . . . . . . . . . . . . . . . . . . 37 References . . . . . . . . . . . . . . . . . . . 39 Appendix A — SingletTriplet gap . . . . . . . . . . . . . . . . . . . 45 Appendix B — Ionization potential, electron affinity, and fundamental gap . . . . . . . . . . . . . . . . . . . 49 Appendix C — Symmetrized von Neumann entropy . . . . . . . . . . . . . . . . . . . 53 Appendix D — Occupation numbers . . . . . . . . . . . . . . . . . . . 55" | |
| dc.language.iso | en | |
| dc.subject | 密度泛函理論 | zh_TW |
| dc.subject | 電子親和力 | zh_TW |
| dc.subject | 游離能 | zh_TW |
| dc.subject | 類胡蘿蔔素 | zh_TW |
| dc.subject | Density functional theory | en |
| dc.subject | electron affinity | en |
| dc.subject | ionization potential | en |
| dc.subject | n-carotenoid | en |
| dc.subject | carotenoid | en |
| dc.title | 以密度泛函理論研究類胡蘿蔔素及其延伸系統之電子性質 | zh_TW |
| dc.title | Theoretical studies of electronic properties of carotenoids related systems using thermally-assisted-occupation density functional theory | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 張秀華(Hsin-Tsai Liu),薛宏中(Chih-Yang Tseng) | |
| dc.subject.keyword | 密度泛函理論,類胡蘿蔔素,游離能,電子親和力, | zh_TW |
| dc.subject.keyword | Density functional theory,carotenoid,n-carotenoid,ionization potential,electron affinity, | en |
| dc.relation.page | 57 | |
| dc.identifier.doi | 10.6342/NTU202103090 | |
| dc.rights.note | 同意授權(限校園內公開) | |
| dc.date.accepted | 2021-09-11 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 物理學研究所 | zh_TW |
| 顯示於系所單位： | 物理學系 | |
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