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对Sn原子使用SDB-cc-pVTZ基组, Se原子采用6-311++G**基组, 利用密度泛函中的B3LYP方法研究了电场强度为-0.04–0.04 a.u.的外电场对SnSe基态分子的几何结构、 电荷布居分布、 HOMO能级、 LUMO能级、 能隙、 费米能级、 谐振频率和红外光谱强度的影响. 继而使用含时密度泛函(TD-B3LYP) 方法研究了SnSe分子在外场下的激发特性. 结果表明, 外电场的大小和方向对SnSe分子基态的这些性质有明显影响. 在所加的电场范围内(-0.04 a.u.–0.04 a.u.), 随着正向电场的增大, 核间距先减小后增大, 在F=0.03 a .u.时取得最小值0.2317 nm; 分子电偶极矩μ近似线性地增大; EL, EH、 费米能级EF和能隙Eg均减小. 随着正向电场逐渐增大, 分子总能量和谐振频率均先增大后减小; 红外谱强度则先减小后增大, 在F=0.03 a.u.时, 取得最小值 0.1138 km·mol-1. 由基态到第1–10个单重激发态的波长均随着正向电场的增大而增大. 激发能均随着正向电场的增大而减小. 电场的引入可改变SnSe分子激发态出现的顺序并使得一些禁止的跃迁变得可能.Effects of electric field ranging from -0.04 to 0.04 a.u., on the equilibrium structure, mulliken atomic charges, the highest occupied molecular orbital(HOMO) energy level, the lowest unoccupied molecular orbital(LUMO) energy level, energy gap, fermi energy, harmonic frequency and infrared intensities of SnSe ground state molecule are investigated by employing density functional (B3LYP) method with SDB-cc-pVTZ for Sn atom and 6-311++G** basis sets for Se atom. The magnitude and direction of the external electric field have significant effects on these characteristics of SnSe molecule. The results show that the bond length is proved to be first decreasing, and then increasing with the increase of the external field, and the minimum value is 0.2317 nm when the field strength is equal to 0.03 a.u.; electric dipole moment is found to increase linearly with the increase of external field, but the HOMO energy EH, LUMO energy EL, energy gap Eg and fermi energy EF are proved to decrease with the increase of external field. The total energy and harmonic frequency are found to first increase, and then decrease, but the infrared intensities are proved to first decrease, and then increase. The wavelengths from ground state to the first ten excited states are found to increase, but the excited energies are decreasing with the increase of the external field. Meanwhile, the sequence of excited states for SnSe molecule can be changed, and some prohibited transition can be allowed under an external field.
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Keywords:
- SnSe /
- external electric field /
- energy gap /
- excitation properties
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[2] White M G, Rosenberg R A, Tlee S, Shirley D A 1979 J. Electron. Spectrosc Relat Phenom 17 323
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[7] Loferski J J 1956 J. Appl. Phys. 27 777
[8] Rodoat M 1975 Acta Electronica 18 345
[9] Rodoat M 1977 Rev. Phys. Appl. 12 411
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[22] Makinistian L, Albanesi E A 2009 physica status solidi (b) 246 183
[23] Walsh A, Watson G W 2005 J. Phys. Chem. B 109 18868
[24] Vago E E, Barrow R F 1946 Proc. Physic. Soc. 58 538
[25] Colin R, Drowart J 1946 Trans. Faraday Soc. 60 673
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[30] Frisch M J Trucks G W Schegd H B 2003 Gaussian 03, Revision B03. Pittsburgh PA: Gaussian Inc.
[31] Xu M, Ling H R F, Li Y F, Yang X D, Wang X L 2012 Acta Phys. Sin. 61 093102 (in Chinese) [徐梅, 令狐荣锋, 李应发, 杨向东, 王晓璐 2012 61 093102]
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[33] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) Eds.: New York, p.618
[34] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin 56 5704 (in Chinese) [徐国亮, 刘玉芳, 孙金锋, 张现周, 朱正和 2007 56 5704]
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[1] Akifumi O, Ichiro S, Yasuhiko F, Nobuo M, Shunji S 1997 Phys. Rev. B 56 7935
[2] White M G, Rosenberg R A, Tlee S, Shirley D A 1979 J. Electron. Spectrosc Relat Phenom 17 323
[3] Drummond G, Barrow R F 1952 Proc. Phys. Soc. A 65 277
[4] Duan W H, Gu B L, Zhu J L1990 Acta Phys. Sin. 39 437 (in Chinese) [段文晖, 顾秉林, 朱嘉麟 1990 39 437]
[5] Nariya B B, Dasadia A K, Bhayani M K, Patel A J, Jani A R 2009 Chalcogenide Letters 10 549
[6] Singh J P, Bedi R K 1990 J. Appl. Phys. 68 2776
[7] Loferski J J 1956 J. Appl. Phys. 27 777
[8] Rodoat M 1975 Acta Electronica 18 345
[9] Rodoat M 1977 Rev. Phys. Appl. 12 411
[10] Parentau M, Carlone M 1990 Phys. Rev. B 41 5227
[11] Nabi Z, Kellou S, Méçabih S, Khalfi A, Benosman N 2003 Materials Science and Engineering B 98 104
[12] Car R, Ciucci G, Quartapelle L 1978 Physica Status Solidi (b) 86 471
[13] Bhatt V P, Gireesan K, Desai C F 1989 Crystal Research and Technology 24 187
[14] Schlecht S, Budde M, Kienle L 2002 Inorg. Chem. 41 6001
[15] Baumgardner W J, Choi J J, Lim Y F, HanrathT 2010 J. Am. Chem. Soc. 132 9519
[16] Taniguchi M, JohnsonR L, Ghijsen J, Cardona M 1990 Phys. Rev. B 42 3634
[17] Franzman M A, Schlenker C W, Thompson M E, Brutchey R L 2010 J. Am. Chem. Soc. 132 4060l
[18] Dang T Q 1984 Physica Status Solidi (a) 86 421
[19] Safak H, Merdan M, Yksel öF 2002 Turk. J. Phys. 26 341
[20] Heribert W, Frank J, Csillag 1979 Z Kristallogr 149 17
[21] AdoubyK, Pérez-Vicente C, Jumas J C, Fourcade R, Touré A A 1998 Z. Kristallogr 213 343
[22] Makinistian L, Albanesi E A 2009 physica status solidi (b) 246 183
[23] Walsh A, Watson G W 2005 J. Phys. Chem. B 109 18868
[24] Vago E E, Barrow R F 1946 Proc. Physic. Soc. 58 538
[25] Colin R, Drowart J 1946 Trans. Faraday Soc. 60 673
[26] Jalbout A F, Li X H, Abou-Rachid H 2007 Int. J. Quantum Chem. 107 522
[27] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 013101
[28] Xu G L, Xie H X, Yuan W, Zhan 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 61 043104]
[29] Xu G L, Xiao X H, Liu Y F, Sun J F, Zhu Z H 2007 Acta Phys. -Chim. Sin. 23 746 (in Chinese) [徐国亮, 肖小红, 刘玉芳, 孙金锋, 朱正和 2007 物理化学学报 23 746]
[30] Frisch M J Trucks G W Schegd H B 2003 Gaussian 03, Revision B03. Pittsburgh PA: Gaussian Inc.
[31] Xu M, Ling H R F, Li Y F, Yang X D, Wang X L 2012 Acta Phys. Sin. 61 093102 (in Chinese) [徐梅, 令狐荣锋, 李应发, 杨向东, 王晓璐 2012 61 093102]
[32] Martin J M L, Sundermann A 2001 J. Chem. Phys. 114 3408
[33] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) Eds.: New York, p.618
[34] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin 56 5704 (in Chinese) [徐国亮, 刘玉芳, 孙金锋, 张现周, 朱正和 2007 56 5704]
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