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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 金必耀(Bih-Yaw Jin) | |
dc.contributor.author | Ying-Ting Lin | en |
dc.contributor.author | 林映廷 | zh_TW |
dc.date.accessioned | 2021-06-17T05:01:44Z | - |
dc.date.available | 2018-07-26 | |
dc.date.copyright | 2018-07-26 | |
dc.date.issued | 2018 | |
dc.date.submitted | 2018-07-24 | |
dc.identifier.citation | 1. Kroto, H.; Heath, J.; O'brien, S.; Curl, R.; Smalley, R., C60: Buckminsterfullerene. Nature 1985, 318, 162-3.
2. Cui, C.; Li, Y.; Li, Y., Fullerene derivatives for the applications as acceptor and cathode buffer layer materials for organic and perovskite solar cells. Advanced Energy Materials 2017, 7 (10), 1601251. 3. Dresselhaus, M. S.; Dresselhaus, G.; Eklund, P. C., Science of fullerenes and carbon nanotubes: their properties and applications. Elsevier: 1996. 4. Georgakilas, V.; Perman, J. A.; Tucek, J.; Zboril, R., Broad family of carbon nanoallotropes: classification, chemistry, and applications of fullerenes, carbon dots, nanotubes, graphene, nanodiamonds, and combined superstructures. Chemical Reviews 2015, 115 (11), 4744-4822. 5. Rašović, I., Water-soluble fullerenes for medical applications. Materials Science and Technology 2017, 33 (7), 777-794. 6. Ihara, Y.; Alloul, H.; Wzietek, P.; Pontiroli, D.; Mazzani, M.; Riccò, M., Spin dynamics at the Mott transition and in the metallic state of the Cs3C60 superconducting phases. EPL (Europhysics Letters) 2011, 94 (3), 37007. 7. Kamarás, K.; Klupp, G.; Matus, P.; Ganin, A. Y.; McLennan, A.; Rosseinsky, M. J.; Takabayashi, Y.; McDonald, M. T.; Prassides, K. In Mott localization in the correlated superconductor Cs3C60 resulting from the molecular Jahn-Teller effect, Journal of Physics: Conference Series, IOP Publishing: 2013; p 012002. 8. Novikov, D.; Gubanov, V.; Freeman, A., Electronic structure, electron-phonon interaction and superconductivity in K3C60, Rb3C60 and Cs3C60. Physica C: Superconductivity 1992, 191 (3-4), 399-408. 9. Omacrsawa, E., Perspectives of fullerene nanotechnology. Springer Science & Business Media: 2012. 10. Yamada, A.; Kajiura, H.; Shiraishi, M.; Maruyama, R.; Watanabe, Y.; Nakamura, T.; Miyazawa, H., Power generating apparatus having a proton conductor unit that includes a fullerene derivative. Google Patents: 2006. 11. Andova, V.; Kardoš, F.; Škrekovski, R., Mathematical aspects of fullerenes. Ars Mathematica Contemporanea 2016, 11, 353-379. 12. Fowler, P. W.; Manolopoulos, D., An atlas of fullerenes. Courier Corporation: 2006. 13. Brinkmann, G.; Coolsaet, K.; Goedgebeur, J.; Mélot, H., House of Graphs: a database of interesting graphs. Discrete Applied Mathematics 2013, 161 (1-2), 311-314. 14. Fowler, P.; Alsenoy, C., Pentagon adjacency as a determinant of fullerene stability. Physical Chemistry Chemical Physics 1999, 1 (12), 2913-2918. 15. Sabirov, D. S.; O̅sawa, E., Information entropy of fullerenes. Journal of Chemical Information and Modeling 2015, 55 (8), 1576-1584. 16. Esperet, L.; Kardos, F.; King, A.; Král, D.; Norine, S., Exponentially many perfect matchings in cubic graphs. Advances in Mathematics 2011, 227, 1646-1664. 17. Vukičević, D., Applications of perfect matchings in chemistry. In Structural Analysis of Complex Networks, Springer: 2011; 463-482. 18. Austin, S.; Fowler, P.; Hansen, P.; Monolopoulos, D.; Zheng, M., Fullerene isomers of C60. Kekulé counts versus stability. Chemical Physics Letters 1994, 228 (4-5), 478-484. 19. Schmalz, T.; Seitz, W.; Klein, D.; Hite, G., C60 carbon cages. Chemical Physics Letters 1986, 130 (3), 203-207. 20. Kasteleyn, P. W., The statistics of dimers on a lattice: I. The number of dimer arrangements on a quadratic lattice. Physica 1961, 27 (12), 1209-1225. 21. Temperley, H. N.; Fisher, M. E., Dimer problem in statistical mechanics-an exact result. Philosophical Magazine 1961, 6 (68), 1061-1063. 22. Kasteleyn, P., Graph theory and theoretical physics. by F. Harary, Academic Press, NY 1967. 23. Nguyen, J., Perfect Matchings and Pfaffian Orientation. Bachelor Thesis 2008. 24. Plimpton, S., Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics 1995, 117 (1), 1-19. 25. Stuart, S. J.; Tutein, A. B.; Harrison, J. A., A reactive potential for hydrocarbons with intermolecular interactions. The Journal of Chemical Physics 2000, 112 (14), 6472-6486. 26. Fowler, P.; Manolopoulos, D.; Redmond, D.; Ryan, R., Possible symmetries of fullerene structures. Chemical Physics Letters 1993, 202 (5), 371-378. 27. Shanbogh, P. P.; Sundaram, N. G., Fullerenes revisited. Resonance 2015, 20 (2), 123-135. 28. Hirsch, A., Fullerenes and related structures. Springer: 2003; Vol. 199. 29. Krätschmer, W.; Lamb, L. D.; Fostiropoulos, K.; Huffman, D. R., Solid C60: a new form of carbon. Nature 1990, 347 (6291), 354. 30. Roger, T., Lecture notes on fullerene chemistry: a Handbook for Chemists. World Scientific: 1999. 31. Howard, J. B.; McKinnon, J. T.; Makarovsky, Y.; Lafleur, A. L.; Johnson, M. E., Fullerenes C60 and C70 in flames. Nature 1991, 352 (6331), 139. 32. Howard, J. B.; Kronholm, D. F.; Modestino, A. J.; Richter, H., Combustor for combustion synthesis of fullerenes. Google Patents: 2010. 33. Howard, J. B.; Kronholm, D. F.; Modestino, A. J.; Richter, H., Method for combustion synthesis of fullerenes. Google Patents: 2008. 34. Scott, L. T., Methods for the chemical synthesis of fullerenes. Angewandte Chemie International Edition 2004, 43 (38), 4994-5007. 35. Vukičević, D.; Kroto, H. W.; Randić, M., Atlas of Kekulé valence structures of buckminsterfullerene. Croatica chemica acta 2005, 78 (2), 223-234. | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/71264 | - |
dc.description.abstract | 本論文分成兩大章,第一章討論富勒烯的共振結構個數及其穩定度之關係。富勒烯的共振結構可以對應到數學上的完美匹配,故我們使用數學上計算完美匹配個數的FKT演算法來計算C120以內所有的富勒烯異構物,及C160以內所有IPR富勒烯的共振結構個數。IPR富勒烯之共振能與共振結構個數有相當良好的線性關係,亦即IPR富勒烯之共振結構個數能拿來測定其π電子穩定度,而穩定能與共振結構個數的關係則相對不明朗,C80以前的IPR異構物之共振結構個數相對穩定能,在排除某些例外之後,有相對強的線性關係,但在較高碳數的富勒烯,還必須加上對稱來進一步排除立體張力的差異,才有較強的線性關係,這代表在適當的條件下,富勒烯的共振結構個數確實能作為穩定性的測度。
第二章則提供了一套能夠系統性建構富勒烯全合成之起始物的策略。合成上的起始物可以被視為一種富勒烯的分子展開圖,將富勒烯沿著邊剪開攤開在平面上,但保留所有的頂點。我們注意到富勒烯的共振結構包含了所有可能的單雙鍵排列方式,藉由移除共振結構上適當的雙鍵,我們便能系統性地建構所有可能的分子展開圖,而這些展開圖都是可能的起始物。我們也實際建構了巴克球的分子展開圖。這套以拆解共振結構建構起始物的方法,為實驗上的全合成提供了更多起始物的可能。 | zh_TW |
dc.description.abstract | Two topics are included in this thesis. In the first topic, the relation between number of Kekulé structures and fullerene’s stability is studied. Kekulé structures in fullerene chemistry correspond to perfect matchings in mathematics, so that we could introduce the FKT algorithm in mathematics on fullerenes to enumerate their Kekulé structures. The number of Kekulé structures in distinct fullerene isomers up to C120 and IPR isomers up to C160 are counted, demonstrating the relatively strong correlation between resonance energy, which is an index of π- electronic stability, and raw Kekulé counts for IPR fullerenes. Although the relation between internal energy and Kekulé counts for fullerenes is quite poor, after some steric factors such as pentagon adjacency and symmetry are considered , the relatively good correlation are shown, and this points out that the Kekulé counts for fullerene could be a measurement of stability in certain condition.
In the second topic, a strategy to obtain potentially sensible precursors of fullerene is studied. The precursors can be considered as a particular form of Dürer’s polyhedral net, which will be called molecular Dürer’s net, lying flat on a plane and can be folded back to become the original fullerene. Moreover, many chemically sensible fullerene nets that could become potential precursors for the chemical synthesis of fullerene can be deduced from Kekulé structures of fullerene. The distribution of single and double bonds in Kekulé structures form different kinds of interesting labyrinth patterns on a fullerene polyhedron. Systematically removing some of these double bonds, the remaining structures then form unfolded molecular Dürer’s nets. We believe that these fullerene nets derived from Kekulé structures are potentially sensible precursors which can be used as a guide of the total synthesis of fullerene for chemists. Keywords: fullerene; Kekulé structures; perfect matching; FKT algorithm; Dürer's net | en |
dc.description.provenance | Made available in DSpace on 2021-06-17T05:01:44Z (GMT). No. of bitstreams: 1 ntu-107-R05223125-1.pdf: 4132303 bytes, checksum: ec26ccad41ecdedca2d66cf1ab92dbb0 (MD5) Previous issue date: 2018 | en |
dc.description.tableofcontents | 誌謝 I
摘要 III Abstract V 目錄 VII 圖目錄 IX 表目錄 I 第一章 富勒烯的共振結構數目在結構穩定性上的應用 1 1.1 導論 1 1.2 研究方法 3 1.2.1 FKT演算法 4 1.2.2 FKT演算法在平面圖上的應用 6 1.2.3 共振能 9 1.2.4 理論計算方法 10 1.3結果與討論 11 1.3.1 不同碳數富勒烯的共振結構個數 11 1.3.2 共振結構個數相對高及相對低的富勒烯 12 1.3.3 富勒烯之共振結構個數與共振能的關係 18 1.3.4 IPR富勒烯之共振結構個數和穩定能高低的比較 22 1.3.5 對稱性對共振結構個數的影響 24 1.3.6 特定對稱性下IPR富勒烯共振結構個數和穩定能的比較 26 1.4 結論 28 第二章 以巴克球的不可約共振結構探討富勒烯之可能化學合成路徑 29 2.1 導論 29 2.2 研究方法 32 2.2.1 分子展開圖的定義 32 2.2.2 建構合成雙鍵的分子展開圖之原因 33 2.2.3 建構分子展開圖的策略 34 2.2.4 合成單雙鍵的分子展開圖之對應關係 44 2.3 結果與討論 45 2.3.1 巴克球之合成雙鍵的分子展開圖 45 2.3.2 合成單鍵的分子展開圖 50 2.4 結論 52 附錄一:專用詞彙 53 附錄二:籠型富勒烯之拓撲性質 55 附錄三:不同碳數下富勒烯異構物之共振結構個數對共振能的R2值 56 附錄四:不同點群富勒烯之共振結構個數 58 附錄五:LAMMPS之輸入檔 62 附錄六:巴克球之分子展開圖 63 參考資料 67 | |
dc.language.iso | zh-TW | |
dc.title | 由富勒烯之共振結構探討其穩定度與合成起始物 | zh_TW |
dc.title | Kekulé Structures of Fullerenes: a Theoretical View of Stability and Precursors | en |
dc.type | Thesis | |
dc.date.schoolyear | 106-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 鄭原忠,許良彥 | |
dc.subject.keyword | 富勒烯,共振結構,完美匹配,FKT演算法,展開圖, | zh_TW |
dc.subject.keyword | fullerene,Kekule structures,perfect matching,FKT algorithm, | en |
dc.relation.page | 70 | |
dc.identifier.doi | 10.6342/NTU201801874 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2018-07-25 | |
dc.contributor.author-college | 理學院 | zh_TW |
dc.contributor.author-dept | 化學研究所 | zh_TW |
顯示於系所單位: | 化學系 |
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