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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 蔡政達(Jeng-Da Chai) | |
| dc.contributor.author | Hong-Jui Huang | en |
| dc.contributor.author | 黃泓睿 | zh_TW |
| dc.date.accessioned | 2022-11-24T09:24:40Z | - |
| dc.date.available | 2022-11-24T09:24:40Z | - |
| dc.date.copyright | 2021-11-08 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-09-14 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/81604 | - |
| dc.description.abstract | 對比於科沈密度泛函理論（KS-DFT），本論文採用熱輔助佔據密度泛函理論（TAO-DFT）的局部密度近似（LDA）方法研究鑽石型石墨烯奈米薄片（本文稱為n-pyrene）。本論文顯示科沈密度泛函理論（KS-DFT）無法良好地處理強關聯電子系統，甚至部分科沈密度泛函理論計算的結果顯示出靜態相關誤差。 除此之外，熱輔助佔據密度泛函理論（TAO-DFT）的計算效率與科沈密度泛函理論（KS-DFT）相似，但是熱輔助佔據密度泛函理論（TAO-DFT）在研究n-pyrene 的電子性質時降低了強關聯電子系統靜態關聯誤差。本論文使用熱輔助佔據密度泛函理論（TAO-DFT）局部密度近似（LDA）方法研究了 n-pyrene 的諸多電子性質（如單重態-三重態能隙、垂直電離能、垂直電子親和力、基本間隙等）。根據熱輔助佔據密度泛函理論（TAO-DFT）局部密度近似（LDA）方法計算的結果，對於所有研究的對象，n-pyrene 的基態都是單重態。此外，單重態-三重態能隙、垂直電離能、基本能隙隨著 n-pyrene 分子大小的增加而減小，而當n-pyrene 分子的尺寸增加時，垂直電子親和力會隨著分子尺寸增大而增加。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-24T09:24:40Z (GMT). No. of bitstreams: 1 U0001-3108202120411100.pdf: 33442521 bytes, checksum: 022d584d832bac098d5c34dac0654bf7 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | "Acknowledgements i 摘要 iii Abstract v Contents vii List of Figures ix List of Tables xv Denotation xvii Chapter 1 Introduction 1 Chapter 2 Method 5 2.1 TAO¬DFT 5 2.2 Computational Details 12 Chapter 3 Pyrene 17 3.1 Polycyclic Aromatic Hydrocarbons 17 3.2 Pyrene 18 Chapter 4 Results 21 4.1 Computational Results 21 4.2 Visualization of Active Orbitals 43 Chapter 5 Conclusions 69 5.1 Singlet-Triplet Energy Gap 69 5.2 Spin Contamination Effects 69 5.3 Vertical Ionization Potential, Vertical Electron Affinity, and Fundamental Gap 70 5.4 Symmetrized von Neumann Entropy 70 5.5 Active Orbital Occupation Numbers 71 5.6 Active Orbitals Visualization 71 5.7 Summary 72 References 73 Appendix A — Jacob’s Ladder 79 A.1 Jacob’s Ladder 79 Appendix B — Visualization of active orbitals from TAO-PBE 83 " | |
| dc.language.iso | en | |
| dc.subject | 強關聯電子系統 | zh_TW |
| dc.subject | 單重態-三重態能隙 | zh_TW |
| dc.subject | 熱輔助佔據密度泛函理論 | zh_TW |
| dc.subject | 石墨烯奈米薄片 | zh_TW |
| dc.subject | singlet−triplet energy gaps | en |
| dc.subject | thermally-assisted-occupation density functional theory | en |
| dc.subject | graphene nanoflakes | en |
| dc.subject | strong static correlation effects | en |
| dc.title | n-pyrene的電子性質研究 | zh_TW |
| dc.title | Electronic properties of n-pyrene from TAO-DFT | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 張秀華(Hsin-Tsai Liu),關肇正(Chih-Yang Tseng) | |
| dc.subject.keyword | 熱輔助佔據密度泛函理論,石墨烯奈米薄片,強關聯電子系統,單重態-三重態能隙, | zh_TW |
| dc.subject.keyword | thermally-assisted-occupation density functional theory,graphene nanoflakes,strong static correlation effects,singlet−triplet energy gaps, | en |
| dc.relation.page | 108 | |
| dc.identifier.doi | 10.6342/NTU202102915 | |
| dc.rights.note | 未授權 | |
| dc.date.accepted | 2021-09-15 | |
| 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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