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以LANL2DZ为基组, 采用Hartree-Fock(HF)方法研究了不同外电场(-0.025–0.040 a.u.)对ZnSe分子的基态几何结构、电荷分布、能量、电偶极矩、最高占据轨道(HOMO)能级、最低空轨道(LUMO)能级、能隙、红外光谱特性的影响; 继而采用含时的TD-HF方法研究了ZnSe分子在外电场下前9 个激发态的吸收谱、激发能、振子强度等激发特性. 研究结果表明: 当电场从-0.025 a.u.变化到0.04 a.u. 时, 键长先减小后增加; 分子偶极矩先由正减小到0, 然后又反向增加; 体系总能量一直减小; 谐振频率先增加后减小, 红外光谱强度先减小后又增加. ZnSe分子的LUMO能级一直增加, HOMO能级先增加后又减小, 变化趋势较小, 而能隙一直增大. 外电场对ZnSe分子的激发特性影响较大, 当电场从-0.025 a.u.变化到0.04 a.u.时, 激发能增加, 相应的激发波长减小; 对应的振子强度也受到很大影响, 原来振子强度最强的激发态变得很弱, 而原来振子强度很弱的激发态变得最强. 因此, 可以通过改变电场来控制ZnSe的激发特性.The Hartree-Fork (HF) method with LANL2DZ basis set is used to investigate the equilibrium structures, atomic charge distributions, the highest occupied molecular orbital (HOMO) energy levels, the lowest unoccupied molecular orbital (LUMO) energy levels, energy gaps, dipole moments, harmonic frequencies and infrared intensities of ZnSe under different external electric fields ranging from -0.025 to 0.040 a.u. The excitation energies, transition wavelengths and oscillator strengths under the same external electric fields are calculated by the time-dependent-HF method. The results show that the bond length and electric dipole moment are proved to be first decreasing, and then increasing with the variation of the external field; the total energy is found to decrease linearly with the variation of external field; but the HOMO energy and energy gap are proved to increase with the variation of external field. The harmonic frequency and LUMO energy are found to first increase, and then decrease, but the infrared intensities are proved to first decrease, and then increase. The external electric field has significant effect on the excitation properties of ZnSe molecule. The excited energies from ground state to the first nine excited states are found to increase, and the transition wavelengths are decreasing with the variation of the external field. Meanwhile, the strongest excited state becomes very weak, and the weak excited state becomes strongest by the external field. The excitation properties of ZnSe material can be changed with external electric field.
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Keywords:
- ZnSe /
- external electric field /
- ground state /
- excitation properties
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[2] Azpiroz J M, Ugalde J M, Infante I 2014 J. Chem. Theory Comput. 10 76
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[1] Alivisatos A P 1996 Science 271 933
[2] Azpiroz J M, Ugalde J M, Infante I 2014 J. Chem. Theory Comput. 10 76
[3] Michalet X, Pinaud F F, Bentolila L A, Tsay J M, Doose S, Li J J, Sundaresan G, Wu A M, Gambhir S S, Weiss S 2005 Science 307 538
[4] Zrazhevskiy P, Gao X H 2013 Nat. Commun. 4 1619
[5] Medintz I L, Tetsuouyeda H, Goldman E R, Mattoussi H 2005 Nat. Mater. 4 435
[6] Liu W H, Howarth M, Greytak A B, Zheng Y, Nocera D G, Ting A Y, Bawendi M G 2008 J. Am. Chem. Soc. 130 1274
[7] Shao L J, Gao Y F, Yan F 2011 Sensors 11 11736
[8] Deya S C, Nathb S S, Bhattacherjeea R 2012 Micro Nanosystems 4 227
[9] Singh R, Bester G 2012 Phys. Rev. B 85 205405
[10] Matxain J M, Mercero J M, Fowler J E, Ugalde J M 2001 Phys. Rev. A 64 053201
[11] Nanavati S P, Sundararajan V, Mahamuni S, Kumar V, Ghaisas S V 2009 Phys. Rev. B 80 245417
[12] Sanville E, Burnin A, BelBruno J J 2006 J. Phys. Chem. A 110 2378
[13] Liu L, Wu Q S, Ding Y P, Liu H J 2005 Chin. Chem. Lett. 16 375
[14] Hwang C S, Cho I H 2005 Bull. Korean Chem. Soc. 26 1776
[15] Hu Z G, Tian Y T, Li X J 2013 Chin. Phys. Lett. 30 087801
[16] Hu S L, Shi T Y 2013 Chin. Phys. B 22 093101
[17] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[18] 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]
[19] 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]
[20] Wang F H, Huang D H, Yang J S 2013 Acta Phys. Sin. 62 073102 (in Chinese) [王藩侯, 黄多辉, 杨俊升 2013 物理学报 62 073102]
[21] Grozema F C, Telesca R, Joukman H T, Siebbeles L D A, Snijders J G 2001 J. Chem. Phys. 115 10014
[22] Zhu Z H, Fu Y B, Gao T, Chen Y L, Chen X J 2003 Chin. Atom Mol. Phys. 20 169 (in Chinese) [朱正和, 傅依备, 高涛, 陈银亮, 陈晓军 2003 原子与分子物理学报 20 169]
[23] Stevens W J, Krauss M, Basch H, Jasien P G 1992 Can. J. Chem. 70 612
[24] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) (New York: Van Nostrand Reinhold Company) p682
[25] Li J, Liu X Y, Zhu Z H, Sheng Y 2012 Chin. Phys. B 21 033101
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