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本研究利用基于密度泛函理论的第一原理方法研究了典型金属有机框架材料-MOF-5的力学、电学性质及其应变调控特性. 通过对MOF-5材料施加不同类型的应变，系统地研究了MOF-5材料的力学特性，获得了MOF-5的弹性常数、杨氏模量等基本力学参数. 另一方面，通过分析能带结构等特征得到了MOF-5的本征电学特性，计算得到的MOF-5 的禁带带宽为3.49 eV，属于宽禁带半导体. 对MOF-5电学性质的应变调控特性研究发现，外界应变会显著降低MOF-5的禁带带宽，提高其导电性. 通过进一步分析其电子态密度、共价键键长等的变化，发现外界应变会引起MOF-5有机配体中共价键强度的降低，继而导致材料禁带带宽的减小. 研究从理论上定量揭示了外部应变对MOF-5电学性质的调控行为，为基于MOF-5的气氛传感器优化设计和性能评估等提供了重要的理论依据.
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[5] Zhong C L, Liu D H, Yang Q Y 2013 Constitutive relation of Metal-organic frameworks and its design (Beijing: Science Press) pp1-12 (in Chinese) [仲崇立, 刘大欢, 阳庆元 2013 金属-有机骨架材料的构效关系及设计(北京:科学出版社) 第 1-12 页]
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[13] Xiang H, Liu D H, Yang Q Y, Mi J G, Zhong C L 2011 Acta Phys. Sin. 60 093602 (in Chinese) [向辉, 刘大欢, 阳庆元, 密建国, 仲崇立 2011 物理学报 60 093602]
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[15] Sillar K, Hofmann A, Sauer J 2009 J. Am. Chem. Soc. 131 4143
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[17] Britt D, Tranchemontagne D, Yaghi O M 2008 Proc. Natl. Acad. Sci. U.S.A. 105 11623
[18] Silva C G, Corma A, Garca H 2010 J. Mater. Chem. 20 3141
[19] Kreno L E, Leong K, Farha O K, Allendorf M, Van Duyne R P, Hupp J T 2012 Chem. Rev. 112 1105
[20] Ellern I, Venkatasubramanian A, Lee J H, Hesketh P, Stavila V, Robinson A, Allendorf M 2013 Micro Nano Lett. 8 766
[21] Tan J C, Cheetham A K 2011 Chem. Soc. Rev. 40 1059
[22] Bahr D F, Reid J A, Mook W M, Bauer C A, Stumpf R, Skulan A J, Moody N R, Simmons B A, Shindel M M, Allendorf M D 2007 Phys. Rev. B 76 184106
[23] Mattesini M, Soler J M, Yndurain F 2006 Phys. Rev. B 73 094111
[24] Samanta A, Furuta T, Li J 2006 J. Chem. Phys. 125 084714
[25] Zhou W, Yildirim T 2006 Phys. Rev. B 74 180301
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[27] Alvaro M, Carbonell E, Ferrer B, Llabres i Xamena F X, Garcia H 2007 Chem. Eur. J. 13 5106
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[29] Lin C K, Zhao D, Gao W Y, Yang Z, Ye J, Xu T, Ge Q, Ma S, Liu D J 2012 Inorg. Chem. 51 9039
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[1] Yaghi O M, O'Keeffe M, Ockwig N W, Chae H K, Eddaoudi M, Kim J 2003 Nature 423 705
[2] Kitagawa S, Kitaura R, Noro S 2004 Angew. Chem. Int. Ed. 43 2334
[3] Mueller U, Schubert M, Teich F, Puetter H, Schierle-Arndt K, Pastre J 2006 J. Mater. Chem. 16 626
[4] Farha O K, Yazaydin A O, Eryazici I, Malliakas C D, Hauser B G, Kanatzidis M G, Nguyen S T, Snurr R Q, Hupp J T 2010 Nature Chem. 2 944
[5] Zhong C L, Liu D H, Yang Q Y 2013 Constitutive relation of Metal-organic frameworks and its design (Beijing: Science Press) pp1-12 (in Chinese) [仲崇立, 刘大欢, 阳庆元 2013 金属-有机骨架材料的构效关系及设计(北京:科学出版社) 第 1-12 页]
[6] Jacoby M 2008 Chem. Eng. News 86 13
[7] Sumida K, Rogow D L, Mason J A, McDonald T M, Bloch E D, Herm Z R, Bae T H, Jeffrey R, Long J R 2012 Chem. Rev. 112 724
[8] Cui Y, Yue Y, Qian G, Chen B 2012 Chem. Rev. 112 1126
[9] Rosi N L, Eckert J, Eddaoudi M, Vodak D T, Kim J, O'Keeffe M, Yaghi O M 2015 Science 300 1127
[10] Eddaoudi M, Kim J, Rosi N, Vodak D, Wachter J, O'Keeffe M, Yaghi O M 2002 Science 295 469
[11] Rowsell J L C, Yaghi O M 2004 Micropor. Mesopor. Mater. 73 3
[12] Li H, Eddaoudi M, O'Keeffe M, Yaghi O M 1999 Nature 402 276
[13] Xiang H, Liu D H, Yang Q Y, Mi J G, Zhong C L 2011 Acta Phys. Sin. 60 093602 (in Chinese) [向辉, 刘大欢, 阳庆元, 密建国, 仲崇立 2011 物理学报 60 093602]
[14] Sagara T, Klassen J, Ganz E 2004 J. Chem. Phys. 121 12543
[15] Sillar K, Hofmann A, Sauer J 2009 J. Am. Chem. Soc. 131 4143
[16] Schrock K, Schroder F, Heyden M, Fischerb R A, Havenitha M 2008 Phys. Chem. Chem. Phys. 10 4732
[17] Britt D, Tranchemontagne D, Yaghi O M 2008 Proc. Natl. Acad. Sci. U.S.A. 105 11623
[18] Silva C G, Corma A, Garca H 2010 J. Mater. Chem. 20 3141
[19] Kreno L E, Leong K, Farha O K, Allendorf M, Van Duyne R P, Hupp J T 2012 Chem. Rev. 112 1105
[20] Ellern I, Venkatasubramanian A, Lee J H, Hesketh P, Stavila V, Robinson A, Allendorf M 2013 Micro Nano Lett. 8 766
[21] Tan J C, Cheetham A K 2011 Chem. Soc. Rev. 40 1059
[22] Bahr D F, Reid J A, Mook W M, Bauer C A, Stumpf R, Skulan A J, Moody N R, Simmons B A, Shindel M M, Allendorf M D 2007 Phys. Rev. B 76 184106
[23] Mattesini M, Soler J M, Yndurain F 2006 Phys. Rev. B 73 094111
[24] Samanta A, Furuta T, Li J 2006 J. Chem. Phys. 125 084714
[25] Zhou W, Yildirim T 2006 Phys. Rev. B 74 180301
[26] Bordiga S, Lamberti C, Ricchiardi G, Regli L, Bonino F, Damin A, Lillerud K P, Bjorgen M, Zecchina A 2004 Chem. Commun. 20 2300
[27] Alvaro M, Carbonell E, Ferrer B, Llabres i Xamena F X, Garcia H 2007 Chem. Eur. J. 13 5106
[28] Civalleri B, Napoli F, Noel Y, Roetti C, Dovesi R 2006 Cryst. Eng. Comm. 8 364
[29] Lin C K, Zhao D, Gao W Y, Yang Z, Ye J, Xu T, Ge Q, Ma S, Liu D J 2012 Inorg. Chem. 51 9039
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