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化学进展  2012 

物质材料的结构预测和光物理性能模拟

, PP. 1185-1198

Keywords: 结构预测,光物理模拟,非线性光学材料

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Abstract:

具有良好性能的非线性光学材料的成功设计,关键问题在于材料晶体结构和分子结构的可信和有效的预测结果,继而对获得结构信息的材料开展光物理性能计算模拟,这种结构预测与性能模拟结合的方法,为新材料的成功制备创出一条又省时又经济的路子。在此文章中,我们雇用Oganov等人发展的全局搜索进化算法的晶体结构预测工具(USPEX软件)、成功地预测具有中远红外区透过的二阶非线性光学材料Ba2BiInS5/Se5的晶体结构;介绍应用DFT方法优化和预测内嵌富勒烯C2@Sc4@C80-Ih和Sc4C2@C80-Ih分子结构。在结构预测和优化基础上,应用基于态叠加原理(SOS)自行创建的BGP软件与计算激发态性质的软件结合,计算模拟分子晶体、纳米结构分子、生物蛋白分子等体系频率相关和态相关的非线性光学性质(包括不同光学过程的二阶、三阶极化率以及双光子、三光子吸收截面)。此外,还报道利用固体能带理论与反谐振子模型结合,计算模拟部分离子晶体的二阶和三阶非线性光学性质。

 References

[1]  Oganov A R, Ma Y, Lyakhov A O, Valle M, Gatti C. Rev. Mineral. Geochem., 2010, 71: 271-298
[2]  Oganov A R, Lyakhov A O, Valle M. Acc. Chem. Res., 2011, 44: 227-237.
[3]  Setter N, Damjanovic D, Eng L, Fox G, Gevorgian S, Hong S, Kingon A, Kohlstedtb H, Park N Y, Stephenson G B, Stolitchnov I, Taganstev A K, Taylor D V, Yamada T, Streiffer S. J. Appl. Phys., 2006, 100: art. no. 051606
[4]  Curtarolo S, Morgan D, Persson K, Rodgers J, Ceder G. Phys. Rev. Lett., 2003, 91: art. no. 135503
[5]  Woodley S M, Catlow R. Nat. Mater., 2008, 7: 937-946
[6]  Pannetier J, Bassasalsina J, Rodriguez-Carvajal J, Caignaert V. Nature, 1990, 346: 343-345
[7]  Schon J C, Jansen M. Angew. Chem. Int. Edn, 1996, 35: 1287-304
[8]  Doll K, Schon J C, Jansen M. J. Chem. Phys., 2010, 133: art. no. 024107
[9]  Godecker S. J. Chem. Phys., 2004, 120: art. no. 9911
[10]  Amsler M, Goedecker S. J. Chem. Phys., 2010, 133: 224104-224108
[11]  Martonak R, Laio A, Parrinello M. Phys. Rev. Lett., 2003, 90: art. no. 075503
[12]  Martonak R, Laio A, Bernasconi M, Ceriani C, Raiteri P, Zipoli F, Parrinello M. Z. Kristallogr., 2005, 220: 489-498
[13]  Oganov A R. Modern Methods of Crystal Structure Prediction, 1nd Ed, Berlin: Wiley-VCH, 2010.
[14]  http: //mysbfiles. stonybrook. edu/~aoganov/
[15]  Wang T S, Feng L, Wu J Y, Xu W, Xiang J F, Tan K, Ma Y H, Zheng J P, Jiang L, Lu X, Shu C Y, Wang C R. J. Am. Chem. Soc., 2010, 132: 16362-16364
[16]  Jin P, Zhou Z, Hao C, Gao Z, Tan K, Lu X, Chen Z. Phys. Chem. Chem. Phys., 2010, 12: 12442-12449
[17]  Franken P A, Hill A E, Peters C W, Weinreich G. Phys. Rev. Lett., 1961, 7: 118-119
[18]  Szoke A, Daneu V, Goldhar J, Kurnit N A. Appl. Phys. Lett., 1969, 15: 376-379
[19]  Bishop D M. Adv. Chem. Phys., 1998, 104: 1-40
[20]  Cohen H D, Roothaan C C J. J. Chem. Phys., 1965, 43: S34-S39
[21]  Olsen J, Jorgensen P. J. Chem. Phys., 1985, 82: 3235-3264
[22]  Ward J F. Rev. Mod. Phys., 1965, 37: 1-18
[23]  Norman P, Ruud K. Non-Linear Optical Properties of Matter (eds. Papadopoulos M G, Leszczynski J, Sadlej A J), The Netherlands: Springer, 2006, 1-49
[24]  Cheng W D, Chen J T, Lin Q S, Zhang Q E, Lu J X. Phys. Rev. B, 1999, 60: 11747-11754
[25]  Bishop D M. J. Chem. Phys., 1994, 100: 6535-6542
[26]  Boy R W, Nonlinear Optics, San Diego: Academic Press, 1992, 148
[27]  Atkins P W. Molecular Quantum Mechanics, Oxford: Oxford Universty Press, 1983, p 351
[28]  Wu D S, Cheng W D, Zhang H, Li X D, Lan Y Z, Chen D G, Gong Y J, Zhang Y C. Phys. Rev. B, 2003, 68: art. no. 125402
[29]  Pierce B M. J. Chem. Phys., 1989, 91: 791-811
[30]  Bredas J L, Adant C, Tacks P, Persoons A. Chem. Rev., 1994, 94: 243-278
[31]  Willetts A, Rice J E, Burland D M. J. Chem. Phys., 1992, 97: 7590-7599
[32]  Liu X, Si J, Chang B, Xu G, Yang Q, Pan Z, Xie S, Ye P. Appl. Phys. Lett., 1999, 74: 164-166
[33]  Wang S, Huang W, Yang H, Gong Q, Shi Z, Zhou X, Qiang D, Gu Z. Chem. Phys. Lett., 2000, 320: 411-414
[34]  Cheng W D, Hu H, Wu D S, Wang J Y, Huang S P, Xe Z, Zhang H. J. Phys. Chem. A, 2009, 113: 5966-5971
[35]  Shen J, Cheng W D, Wu D S, Huang S P, Hu H, Xie Z. J. Phys. Chem. A, 2007, 111: 9249-9254
[36]  Cheng WD, Wu D S, Li X D, Lan Y Z, Zhang H, Chen D G. Gong Y J, Zhang Y C, Li F F, Shen J, Kan Z G, Phys. Rev. B, 2004, 70: art. no. 155401
[37]  Beljonne D, Wenseleers W, Zojer E, Shuai Z, Vogel H, Pond S J K, Perry J W, Marder S R, Jean-Luc B. Adv. Funct. Matter., 2002, 12: 631-641
[38]  Terenziani F, Katan C, Badaeva E, Tretiak S, Blanchard-Desce M. Adv. Mater., 2008, 20: 4641-4678
[39]  Ohta K, Antonov L, Yamada S, Kamada K. J Chem. Phys., 2007, 127: art. no. 084504
[40]  He G S, Liu S H, Physics of Nonlinear Optics, Singapore: World Scientific Publishing, 1999, p. 464
[41]  Zhang W L, Cheng W D, Zhang H, Geng L, Lin C S, He Z Z. J. Am. Chem. Soc., 2010, 132: 1508-1509
[42]  Lin C S, Cheng W D, Zhang W L. Adv. Mater. Res., 2011, 216: 1-5
[43]  Bassani F, Parravicini G P, Electronic States and Optical Transitions In Solids, Oxford: Pergamon Press Ltd., 1975, 149-154
[44]  Cheng W D, Huang S P, Wu D S, Li X D, Lan Y Z, Li F F, Shen J, Zhang H, Gong Y J. Appl. Phys. Lett., 2005, 87: art. no. 141905
[45]  Oganov A R, Glass C W J. Phys. : Cond. Matter, 2008, 20: 064210-6
[46]  Maddox J. Nature (London), 1988, 335: 201
[47]  Lyakhov A O, Oganov A R, Valle M. Comp. Phys. Comm., 2010, 181: 1623-1632
[48]  Oganov A R, Glass C W. J. Chem. Phys., 2006, 124: art. no. 244704-15
[49]  Panagiotis G K, Constantinos C P. J. Comput. Chem., 2005, 26: 304-324
[50]  Hart J N, Allan N L, Claeyssens F. Phys. Chem. Chem. Phys., 2010, 12: 8620-8631
[51]  Carriles R, Schafer D N, Sheetz K E, Field J F, Cisek R, Barzda V, Sylvester A W, Squier J A. Rev. Sci. Instrum., 2009, 80: art. no. 081101
[52]  Campagnola P J, Clark H A, Mohler W A, Lewis A, Loew L M. J. Biomedical Optics, 2001, 6: 277-286
[53]  http: //en. wikipedia. org/wiki/Infrared_countermeasure
[54]  He G S. Progress in Quantum Electronics, 2005, 26: 131-191
[55]  Doll K, Schon J C, Jansen M. Phys. Rev. B, 2008 78: art. no. 144110
[56]  Martonak R, Donadio D, Oganov A R, Parrinello M. Nat. Mater., 2006, 5: 623-626
[57]  (a) Gao G, Oganov A R, Bergara A, Martinez-Canalez M, Cui T, Iitaka T, Ma Y, Zou G. Phys. Rev. Lett., 2008, 101: art. no. 107002; (b) Oganov A R, Ono S. Nature, 2004, 430: 445-448; (c) Murakami M, Hirose K, Kawamura K, Sata N, Ohishi Y. Science, 2004, 304: 855-858
[58]  Gen L, Cheng W D. Inorg. Chem., 2011, 50: 5679-5686
[59]  http: //en. wikipedia. org/wiki/Energy
[60]  Tan K, Lu X, Wang C R. J. Phys. Chem. B, 2006, 110: 11098-11102
[61]  Wang T S, Chen N, Xiang J F, Bao Li, Wu J Y, Xu W, Jiang L, Tan K, Shu C Y, Lu X, Wang C R. J. Am. Chem. Soc., 2009, 131: 16646-16647
[62]  Kirtman B, Luis J M, in Non-Linear Optical Properties of Matter (eds. Papadopoulos M G, Leszczynski J, Sadlej A J), Netherlands: Springer, 2006, 101-128
[63]  Kurtz H J, Stewart J J P. Dieter K M. J. Comp. Chem., 1990, 11: 82-87
[64]  Olsen J, Jorgensen P. Modern Electronic Structure Theory (eds. Yarkony D R), Singapore: World Scientific, 1995, 2: 857-985
[65]  Orr B J, Ward J F. Mol. Phys., 1971, 20: 513-526
[66]  Wu W S, Wu D S, Cheng W D, Zhang H, Dai J C. Cryst. Growth Des., 2007, 7: 2316-2323.
[67]  Cronstrand P, Jansik B, Jonsson D, Luoa Y, ？gren H. J. Chem. Phys., 2004, 121: 9239-9246
[68]  Zhu L, Yang X, Yi Y, Xuan P, Shuai Z, Chen D, Zojer E, Bre'das J L, Beljonne D. J. Chem. Phys., 2004, 121: 11060-11067
[69]  Lin N, Zhao X, Yang J X, Jiang M H, Liu J C, Wang C K, Shi W, Meng J, Weng J. J. Chem. Phys., 2006, 124: art. no. 024704
[70]  McClain W M. J. Chem. Phys., 1971, 55: 2789-2796
[71]  Boyd R W. Nonlinear Optics, New York: Academic Press, 1992, 21-53; 159-164; 257-262
[72]  Lucarini V, Saarinen J J, Peiponen K-E, Vartiainen E M, Kramers-Kronig Relations in Optical Materials Research, Berlin: Springer, 2004, 28-49

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