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以6-31G*为基组,采用密度泛函PBE0方法研究了不同外电场(00.060 a.u.)对硼球烯B40的基态几何结构、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性的影响;继而采用含时的TD-PBE0方法研究了硼球烯B40在外电场下的电子光谱.研究结果表明: 外电场的加入导致分子对称性降低,当电场从0 a.u.变化到0.060 a.u.时,偶极矩逐渐增加,体系总能量和能隙一直减小;外电场的加入将改变红外和拉曼光谱特征,如谐振频率的移动以及红外和拉曼峰的增强或减弱;外电场对硼球烯B40的电子光谱影响较大,当电场从0 a.u.变化到0.060 a.u.时,电子光谱发生红移,同时对振子强度有很大影响,原来振子强度最强的激发态变弱或成为禁阻跃迁,而原来振子强度很弱或禁阻的激发态变得最强.可以通过改变外电场来改变B40的基态性质,以及控制B40的光谱特性.
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[1] Kroto H W, Heath J R, Obrien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Iijima S 1991 Nature 354 56
[3] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[4] Wang X S, Li Q Q, Xie J, Jin Z, Wang J Y, Li Y, Jiang K L, Tan S S 2009 Nano Lett. 9 3137
[5] Zhai H J, Kiran B, Li J, Wang L S 2003 Nature Mater. 2 827
[6] Kiran B, Bulusu S, Zhai H J, Yoo S, Zeng X C, Wang L S 2005 Proc. Nati. Acad. Sci 102 961
[7] Alexandrova A N, Boldyrev A I, Zhai H J, Wang L S 2006 Coord. Chem. Rev. 250 2811
[8] Oger E, Crawford N R M, Kelting R, Weis P, Kappes M M, Ahlrichs R 2007 Angew. Chem. Int. Ed. 46 8503
[9] Chen Q, Wei G F, Tian W J, Bai H, Liu Z P, Zhai H J Li S D 2014 Phys. Chem. Chem. Phys. 16 18282
[10] Szwacki N G, Sadrzadeh A, Yakobson B I 2007 Phys. Rev. Lett. 98 166804
[11] Sheng X L, Yan Q B, Zheng Q R, Su G 2009 Phys. Chem. Chem. Phys. 11 9696
[12] Wang L, Zhao J J, Li F Y, Chen Z F 2010 Chem. Phys. Lett. 501 16
[13] Cheng L J 2012 J. Chem. Phys. 136 104301
[14] Lu H G, Li S D 2013 J. Chem. Phys. 139 224307
[15] Zhai H J, Zhao Y F, Li W L, Chen Q, Bai H, Hu H S, Piazza Z A, Tian W J, Lu H G, Wu Y B, Mu Y W, Wei G F, Liu Z P, Li J, Li S D, Wang L S 2014 Nat. Chem. 6 727
[16] He R X, Zeng X C 2015 Chem. Commun. 51 3185
[17] Li S X, Zhang Z P, Long Z W, Sun G Y, Qin S J 2016 Sci. Rep. 6 25020
[18] Bai H, Chen Q, Zhai H J, Li S D 2015 Angew. Chem. Int. Ed. 54 941
[19] Jin P, Hou Q H, Tang C C, Chen Z F 2015 Theor. Chem. Acc. 34 1
[20] Yang Z, Ji Y L, Lan G Q, Xu L C, Liu X G, Xu B S 2015 Solid State Commun. 217 38
[21] An Y P, Zhang M J, Wu D P, Fu Z M, Wang T T, Xia C X 2016 Phys. Chem. Chem. Phys. 18 12024
[22] Dong H L, Hou T J, Lee S T, Li Y Y 2015 Sci. Rep. 5 09952
[23] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Acta Phys. Sin. 61 043104 (in Chinese) [徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳 2012 物理学报 61 043104]
[24] Cao X W, Ren Y, Liu H, Li S L 2014 Acta Phys. Sin. 63 043101 (in Chinese) [曹欣伟, 任杨, 刘慧, 李姝丽 2014 物理学报 63 043101]
[25] Li S X, Wu Y G, Linhu R F, Sun G Y, Zhang Z P, Qin S J 2015 Acta Phys. Sin. 64 043101 (in Chinese) [李世雄, 吴永刚, 令狐荣锋, 孙光宇, 张正平, 秦水介 2015 物理学报 64 043101]
[26] Shen H J, Shi Y J 2004 Chin. Atom Mol. Phys. 21 617 (in Chinese) [沈海军, 史友进 2004 原子与分子物理学报 21 617]
[27] Frisch M J, Tracks G W, Schlegel H B, et al. 2009 Gaussian 09, Revision A. 02 (Wallingford CT: Gaussian Inc.)
[28] Tuchin A V, Bityutskaya L A, Bormontov E N 2015 Eur. Phys. J. D 69 87
[29] Chen, Q, Zhang S Y, Bai H, Tian W J, Gao T, Li H R, Miao C Q, Mu Y W, Lu H G, Zhai H J, Li S D 2015 Angew. Chem. Int. Ed. 54 8160
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