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化学进展 2012, Vol. 24 Issue (06): 886-909 前一篇   后一篇

• 量子化学专辑 •

增长法在离域体系纳米线中的应用

青木百合子*1,3, 顾凤龙*2,3   

  1. 1. 九州大学大学院综合理工学研究院能量物质科学部门 816-8580 日本福冈;
    2. 华南师范大学计算量子化学中心, 广州 510631;
    3. 日本科技厅战略的研究推进事业 东京都千代田区 三番町5番地, 102-0075
  • 收稿日期:2011-11-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 青木百合子, 顾凤龙 E-mail:aoki@nrm.kyushu-u.ac.jp; gu@scnu.edu.cn
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Elongation Method for Delocalized Nano-wires

Yuriko Aoki1,3, Feng Long Gu2,3   

  1. 1. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan;
    2. Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, China;
    3. Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012, Japan
  • Received:2011-11-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
本文综述了增长法这样一个原先起源于理论合成非周期性聚合物的方法。通过不同的体系验证了增长法高精度和高效率的特性。通过轨道漂移的处理手段,增长法能成功地应用到离域的p共轭体系。其处理手法是在增长过程中一些离域性特别强的分子轨道被重新指认到活性轨道中去,并与进攻的单元相互作用。增长法也可用来确定离域的卟啉线体系的非线性光学系数。
关键词： 增长法, 从头算, 线性标度, &pi, -体系, 轨道漂移, 离域轨道, 纳米管, 卟啉, 纳米线, 重原子
The elongation method, originally proposed for theoretical synthesis of aperiodic polymers, has been reviewed. The reliability and efficiency of the elongation method have been proven by various systems. By means of orbital shift, the elongation method has been successfully applied to delocalized p-conjugated systems. During the elongation process, some strongly delocalized orbitals are assigned to active orbitals and joined with the interaction of the attacking monomer. The elongation method is also applied to determine the NLO properties of delocalized porphyrin wires.
Key words: elongation method, ab initio, order N, inear scaling, p-system, orbital shift, delocalized orbitals, nanotube, porphyrin, nanowire, heavy atoms

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[1] Goedecker S. Rev. Mod. Phys., 1999, 71: 1085-1123
[2] Salek P, Hoest S, Thoegersen L, Joergensen P, Manninen P, Olsen J, Jansik B, Reine S, Pawlowski F, Tellgren E, Helgaker T, Coriani S. J. Chem. Phys., 2007, 126: art. no. 114110
[3] Zhao Q, Yang W. J. Chem. Phys., 1995, 102: 9598-9603
[4] Kim J, Mauri F, Galli G. Phys. Rev. B, 1995, 52: 1640-1648
[5] Hernandez E, Gillan M. Phys. Rev. B, 1995, 51: 10157-10160
[6] Yang W. Phys. Rev. Lett., 1991, 66: 1438-1441
[7] Yang W, Lee T-S. J. Chem. Phys., 1995, 103: 5674-5678
[8] Akama T, Kobayashi M, Nakai H. J. Comput. Chem., 2007, 28: 2003-2012
[9] Kobayashi M, Imamura Y, Nakai H. J. Chem. Phys., 2007, 127: art. no. 074103
[10] Kobayashi M, Yoshikawa T, Nakai H. Chem. Phys. Lett., 2010, 500: 172-177
[11] Kitaura K, Ikeo E, Asada T, Nakano T, Uebayasi M. Chem. Phys. Lett., 1999, 313: 701-706
[12] Fedorov D G, Kitaura K. J. Chem. Phys., 2004, 120: 6832-6840
[13] Fedorov D G, Kitaura K. Chem. Phys. Lett. 2004, 389: 129-134
[14] Fedorov D G, Kitaura K. J. Phys. Chem. A, 2007, 111: 6904-6914
[15] Mochizuki Y, Koikegami S, Nakano T, Amari S, Kitaura K. Chem. Phys. Lett., 2004, 396: 473-479
[16] Mochizuki Y, Fukuzawa K, Kato A, Tanaka S, Kitaura K, Nakano T. Chem. Phys. Lett., 2005, 410: 247-253
[17] Mochizuki Y, Ishikawa T, Tanaka K, Tokiwa H, Nakano T, Tanaka S. Chem. Phys. Lett., 2006, 418: 418-422
[18] Mochizuki Y, Yamashita K, Murase T, Nakano T, Fukuzawa K, Takematsu K, Watanabe H, Tanaka S. Chem. Phys. Lett., 2008, 457: 396-403
[19] White S R. Phys. Rev. Lett., 1992, 69: 2863-2866
[20] Kurashige Y, Yanai T. J. Chem. Phys., 2009, 130: art. no. 234114
[21] Mizukami W, Kurashige Y, Yanai T. J. Chem. Phys., 2010, 133: art. no. 091101
[22] Imamura A, Aoki Y, Maekawa K. J. Chem. Phys., 1991, 95: 5419-5431
[23] Aoki Y, Imamura A. J. Chem. Phys., 1992, 97: 8432-8440
[24] Aoki Y, Suhai S, Imamura A. J. Chem. Phys., 1994, 101: 10808-10823
[25] Gu F L, Aoki Y, Imamura A, Bishop D M, Kirtman B. Mol. Phys., 2003, 101: 1487-1494
[26] Aoki Y, Gu F L, Orimoto Y, Suhai S, Imamura A. Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenge, Lectures Presented at the ICCMSE, 2007, 963: 120-137
[27] Gu F L, Imamura A, Aoki Y. Elongation Method for Polymers and its Application to Nonlinear Optics, in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities. In: Computational Numerical and Mathematical Methods in Sciences and Engineering(Ed. Maroulis G), London: Imperial College Press, 2006, 1: 97-177
[28] Gu F L, Aoki Y, Korchowiec J, Imamura A, Kirtman B. J. Chem. Phys., 2004, 121: 10385-10391
[29] Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S J, Windus T L, Dupuis M, Montgomery J A. J. Comput. Chem., 2003, 14: 1347-1363
[30] Korchowiec J, Gu FL, Imamura A, Kirtman B, Aoki Y. Intl. J. Quantum Chem., 2005, 102: 785-794
[31] Korchowiec J, Silva P, Makowski M, Gu F L, Aoki Y. Intl. J. Quantum Chem., 2010, 110: 2130-2139
[32] Korchowiec J, Gu F L, Aoki Y. J. Comput. Meth. Sci. Eng., 2006, 6: 189-200
[33] Korchowiec J, Lewandowski J, Makowski M, Gu F L, Aoki Y. J. Comput. Chem., 2009, 30: 2515-2525
[34] Ohnishi S, Gu F L, Naka K, Imamura A, Kirtman B, Aoki Y. J. Phys. Chem. A, 2004, 108: 8478-8484
[35] Ohnishi S, Orimoto Y, Gu F L, Aoki Y. J. Chem. Phys., 2007, 127: art. no. 084702
[36] Chen W, Yu G T, Gu F L, Aoki Y. Chem. Phys. Lett., 2009, 474: 175-179
[37] Chen W, Yu G T, Gu F L, Aoki Y. J. Phys. Chem. C, 2009, 113: 8447-8454
[38] Orimoto Y, Gu F L, Imamura A, Aoki Y. J. Chem. Phys., 2007, 126: art. no. 215104
[39] Xie P, Liu K, Gu FL, Aoki Y. Int. J. Quantum Chem., 2011, 112: 230-239.
[40] Aoki Y, Loboda O, Liu K, Makowski M, Gu F L. Theor. Chem. Acc., 2011, 130: 595-608
[41] Pomogaeva A, Kirtman B, Gu F L, Aoki Y. J. Chem. Phys., 2008,128: art. no. 074109
[42] Pomogaeva A, Springborg M, Kirtman B, Gu F L, Aoki Y. J. Chem. Phys., 2009,130: art. no. 194106
[43] [2011-05-30].http: //xray.bmc.uu.se/hicup/LYC/index.html#COO
[44] Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman J R, Montgomery JA r, Vreven T, Kudin KN, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth GA, Salvador P, Dannenberg J J, Zakrzewski VG, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian, Inc., Wallingford, CT, 2004
[45] Meier H, M黨ling B. Issue 5th Eurasian Conference on Heterocyclic Chemistry, ARKIVOC (2009) ix: 57
[46] Obara Y, Takimiya K, Aso Y, Otsubo T. Tetrahedron Lett., 2001, 42: 6877-6881
[47] Tormos G V, Nugara P N, Lakshmikantham M V, Gava M-P. Synth. Met., 1993, 53: 271-281
[48] Kumble R, Palese S, Lin V S Y, Therien M J, Hochstrasser R M. J. Am. Chem. Soc., 1998, 120: 11489-11498
[49] Beljonne D, O'Keefe G E, Hamer P J, Friend R H, Anderson H L, Bre'das J L. J. Chem. Phys., 1997, 106: 9439-9460
[50] Tsuda A, Osuka A. Science, 2001, 293: 79-82
[51] Tsuda A, Nakano A, Furuta H, Yamochi H, Osuka A. Angew. Chem. Int. Ed., 2000, 39: 558-561
[52] Osuka A, Shimidzu H. Angew. Chem. Int. Ed. Engl., 1997, 36: 135-137
[53] Ogawa T, Nishimoto Y, Yoshida N, Ono N, Osuka A. Angew. Chem. Int. Ed., 1999, 38: 176-179
[54] Ahn T K, Yoon Z S, Hwang I W, Lim J K, Rhee H, Joo T, Sim F, Kim S K, Aratani N, Osuka A, Kim D. J. Phys. Chem. B, 2005, 109: 11223-11230
[55] Yan L K, Pomogaeva A, Gu F L, Aoki Y. Theor. Chem. Acc., 2010, 125: 511-520
[56] Champagne B, Kirtman B. Handbook of Advanced Electronic and Photonic Materials and Devices, vol 9. Elsevier, 2001, p99
[57] Nakajima T, Hirao K. J. Chem. Phys., 2000, 113: 7786-7789
[58] Makowski M, Korchowiec J, Gu FL, Aoki Y. J. Comput. Chem., 2010, 31: 1733-1740
[59] Makowski M, Gu F L, Aoki Y. J. Comput. Meth. Sci. Eng., 2010, 10: 473-481
[60] Aoki Y and Gu FL. Theory and Computation: Old Problems and New Challenge, International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009), in press
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