請用此 Handle URI 來引用此文件:
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/66644
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 | Ray-Shun Shu | en |
dc.contributor.author | 許睿玄 | zh_TW |
dc.date.accessioned | 2021-06-17T00:48:24Z | - |
dc.date.available | 2012-01-17 | |
dc.date.copyright | 2012-01-17 | |
dc.date.issued | 2011 | |
dc.date.submitted | 2011-12-13 | |
dc.identifier.citation | [1] A. K. Geim and K. S. Novoselov, “The rise of graphene,” Nat Mater, vol. 6, no. 3,
pp. 183–191, Mar. 2007. [2] Mitsutaka Fujita, Katsunori Wakabayashi, Kyoko Nakada, and Koichi Kusakabe, “Peculiar localized state at zigzag graphite edge,” Journal of the Physical Society of Japan, vol. 65, no. 7, pp. 1920–1923, 1996. [3] Kyoko Nakada, Mitsutaka Fujita, Gene Dresselhaus, and Mildred S. Dresselhaus, “Edge state in graphene ribbons: Nanometer size effect and edge shape dependence,” Phys. Rev. B, vol. 54, no. 24, pp. 17954–17961, Dec 1996. [4] Young-Woo Son, Marvin L. Cohen, and Steven G. Louie, “Half-metallic graphene nanoribbons,” Nature, vol. 444, no. 7117, pp. 347–349, Nov. 2006. [5] De en Jiang, Xing-Qiu Chen, Weidong Luo, and William A. Shelton, “From transpolyacetylene to zigzag-edged graphene nanoribbons,” Chemical Physics Letters, vol. 483, no. 1-3, pp. 120 – 123, 2009. [6] Michael Bendikov, Hieu M. Duong, Kyle Starkey, K. N. Houk, Emily A. Carter, and Fred Wudl, “Oligoacenes: theoretical prediction of open-shell singlet diradical ground states,” Journal of the American Chemical Society, vol. 126, no. 24, pp. 7416–7417, 2004, PMID: 15198569. [7] D.-e. Jiang and S. Dai, “Electronic ground state of higher acenes,” ArXiv e-prints, Aug. 2007. [8] K. N. Houk, Patrick S. Lee, and Maja Nendel, “Polyacene and cyclacene geometries and electronic structures:bond equalization, vanishing band gaps, and triplet ground states contrast with polyacetylene,” The Journal of Organic Chemistry, vol. 66, no. 16, pp. 5517–5521, 2001, PMID: 11485476. [9] L. T‥uker, “Zigzag cyclopolyacenes: a theoretical study,” Journal of Molecular Structure: THEOCHEM, vol. 491, no. 1-3, pp. 275 – 280, 1999. [10] Zhongfang Chen, De-en Jiang, Xin Lu, Holger F. Bettinger, Sheng Dai, Paul von Ragu’e Schleyer, and Kendall N. Houk, “Open-shell singlet character of cyclacenes and short zigzag nanotubes,” Organic Letters, vol. 9, no. 26, pp. 5449– 5452, 2007. [11] J. Gravesen and M. Willatzen, “Eigenstates of m‥obius nanostructures including curvature effects,” Phys. Rev. A, vol. 72, no. 3, pp. 032108, Sep 2005. [12] E. L. Starostin and G. H. M. van der Heijden, “The shape of a mobius strip,” Nat Mater, vol. 6, no. 8, pp. 563–567, Aug. 2007. [13] E.W. S. Caetano, V. N. Freire, S. G. dos Santos, D. S. Galvao, and F. Sato, “Mobius and twisted graphene nanoribbons: Stability, geometry, and electronic properties,” The Journal of Chemical Physics, vol. 128, no. 16, pp. 164719, 2008. [14] Maxime Guillaume, Benoˆıt Champagne, Eric A. Perp`ete, and Jean-Marie Andr’e, “Mobius strip versus linear and cyclic polyacenes: a Huckel and semiempirical investigation,” Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 105, pp. 431–436, 2001, 10.1007/s002140000245. [15] Katsunori Wakabayashi and Kikuo Harigaya, “Magnetic structure of nano-graphite m‥obius ribbon,” Journal of the Physical Society of Japan, vol. 72, no. 5, pp. 998– 1001, 2003. [16] De-en Jiang and Sheng Dai, “Spin states of zigzag-edged m‥obius graphene nanoribbons from first principles,” The Journal of Physical Chemistry C, vol. 112, no. 14, pp. 5348–5351, 2008. [17] Maria Cristina dos Santos and Fernando Alvarez, “Spin current in the m‥obius cyclacene belts,” Chemical Physics Letters, vol. 471, no. 4-6, pp. 276 – 279, 2009. [18] W. P. Su, J. R. Schrieffer, and A. J. Heeger, “Solitons in polyacetylene,” Phys. Rev. Lett., vol. 42, no. 25, pp. 1698–1701, Jun 1979. [19] Rudolph Pariser and Robert G. Parr, “A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. i.,” The Journal of Chemical Physics, vol. 21, no. 3, pp. 466–471, 1953. [20] J. A. Pople, “Electron interaction in unsaturated hydrocarbons,” Trans. Faraday Soc., vol. 49, pp. 1375–1385, 1953. [21] L. M. Falicov and Robert A. Harris, “Two-electron homopolar molecule: A test for spin-density waves and charge-density waves,” The Journal of Chemical Physics, vol. 51, no. 8, pp. 3153–3158, 1969. [22] H. C. Longuet-Higgins and L. Salem, “The alternation of bond lengths in long conjugated chain molecules,” Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, vol. 251, no. 1265, pp. 172–185, 1959. [23] L. Salem and H. C. Longuet-Higgins, “The alternation of bond lengths in long conjugated molecules. ii. the polyacenes,” Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, vol. 255, no. 1283, pp. pp. 435–443, 1960. 33 | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/66644 | - |
dc.description.abstract | 鋸齒狀的碳奈米絲帶(Graphene nanoribbons)藉由赫巴德模型(Hubbard model)在非限定自洽場計算(unrestricted Hartree-Fock approximation)下有自旋對稱破缺基態(broken spin symmetry ground state)。Polyacenes是最窄的鋸齒狀碳奈米絲帶也有自旋對稱破缺基態,Cyclic polyacenes可以藉由彎曲Polyacenes建構出來並且也有和Polyacenes相似的自旋極化(spin polarization)。Polyacenes和cyclic polyacenes的自旋對稱破缺基態之能量隨著分子尺寸增加和電子排斥變強而降低並且可以由constrains spin PPP的計算中得到那些組態。
莫比烏斯帶(Mobius strip)只有一個面並且可以用一個紙帶旋轉半圈再把兩端粘上之後製作出來,Mobius polyacenes有鋸齒狀的邊緣因此我們預期Mobius polyacenes也有自旋對稱破缺基態。Polyacenes和cyclic polyacenes的自旋密度分佈是交錯的,因此polyacenes和cyclic polyacenes的兩個邊緣有不同的自旋密度相(spin density phases)。Mobius polyacenes是只有一個邊的面而且會發生自旋極化因此可以觀察到兩個自旋密度相的交界稱之為自旋孤子(spin soliton) 。我們藉由AM1和QCFF-PI的計算觀察Mobius polyacenes的幾何結構和自旋孤子之關係,聚烯(polyene)的鍵長是交錯的可是polyacenes在邊緣的鍵傾向相同的鍵長,Mobius polyacene可以想成一條聚乙烯沿著莫比烏斯帶邊緣繞並且Mobius polyacenes在一些位置有鍵長的變化。 | zh_TW |
dc.description.abstract | Graphene nanoribbons with zigzag edge have broken spin symmetry ground state by the Hubbard model with unrestricted Hartree-Fock approximation. Polyacenes are narrow graphene nanoribbons with zigzag and also have broken spin symmetry states. Cyclic polyacenes can be constructed by bending polyacenes have spin polarization that similar to polyacenes. Broken symmetry states of polyacenes and cyclic polyacenes have a lower energy with large size and strong electron repulsion and can be found by constrains spin PPP calculation.
Mobius strip is only one side and can be obtained by twisting one edge of a band through 180° and then joining the ends. Mobius polyacenes have zigzag edge and therefore we predicted Mobius polyacenes also have broken spin symmetry ground state. Spin density population of polyacenes and cyclic polyacenes are alternation and therefore two edge sides of polyacenes and cyclicpolyacenes have different spin density phases. Mobius polyacenes are one side surfaces and have spin polarization and therefore Mobius polyacenes can be observed two spin density phases interface that called spin soliton. We observe geometry and spin soliton relation of Mobius polyacenes by AM1 and QCFF-PI calculation. Polyenes have bond length alternation and polyacenes favor equal bond length with edge bond. Mobius polyacene can be considered as a single polyacetylene along Mobius strip edge and Mobius polyacene have bond length difference at some location. | en |
dc.description.provenance | Made available in DSpace on 2021-06-17T00:48:24Z (GMT). No. of bitstreams: 1 ntu-100-R97223175-1.pdf: 3112481 bytes, checksum: 6ab55a20111ea85eac67948255aef170 (MD5) Previous issue date: 2011 | en |
dc.description.tableofcontents | Contents
口試委員會審定書 i 英文摘要 ii 中文摘要iii 1 Introduction 1 1.1 Linear and Cyclic Polyacenes 1 1.2 Mobius Strip 2 2 Methodology 5 2.1 Hubbard Model 5 2.2 Pariser-Parr-Pople(PPP) Method 6 2.3 Unrestricted Hartree-Fock 7 2.4 Constrained Spin UHF Method 8 3 Linear and Cyclic Polyacenes 11 3.1 Broken spin symmetry states of linear and cyclic polyacenes 11 3.2 Spin density of linear and cyclic polyacenes 13 3.3 Conclusion 14 4 Mobius Strip 16 4.1 Geometry of Mobius polyacenes 16 4.2 Bond length alternation 19 4.3 Spin density of Mobius polyacenes 21 4.4 Mobius carbon nanoribbons 25 4.5 Conclusion 28 參考文獻 30 | |
dc.language.iso | en | |
dc.title | 平面、環狀及莫氏帶狀多環芳香烴的電子構造之理論研究 | zh_TW |
dc.title | Theoretical Study of Electronic Structure with Planar, Cyclic, and Mobius-type Polycyclic Aromatic Hydrocarbons | en |
dc.type | Thesis | |
dc.date.schoolyear | 100-1 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 陸駿逸(Chun-Yi Lu),鄭原忠(Yuan-Chung Cheng) | |
dc.subject.keyword | 莫氏帶,非限定自洽場,自旋極化,自旋孤子,電子構造, | zh_TW |
dc.subject.keyword | Mobius,unrestricted Hartree-Fock,spin polarization,spin soliton,electron structure, | en |
dc.relation.page | 33 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2011-12-15 | |
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 |
文件中的檔案:
檔案 | 大小 | 格式 | |
---|---|---|---|
ntu-100-1.pdf 目前未授權公開取用 | 3.04 MB | Adobe PDF |
系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。