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采用密度泛函(DFT)B3PW91方法在Lanl2dz基组下优化得到CdSe分子的基态稳定构型, 并研究了外电场对CdSe基态分子的总能量、HOMO能级、LUMO能级、能隙、电偶极矩μ、电荷布居、红外光谱的影响. 在相同的基组下用TD-DFT 方法计算了外电场下CdSe分子的前9个激发态的激发能、激发波长和振子强度. 结果表明: 无电场时CdSe分子的激发波长与实验结果符合较好, 相应的激发能也很接近. 随着电场增加, CdSe基态分子键长、偶极矩、红外谱强度先减小后增大; HOMO能级、LUMO能级、能隙随电场增加而减小; 总能量、谐振频率则是先增大后减小. 此外, 外电场对CdSe分子的激发能, 激发波长和振子强度均有较大影响.Density functional theoretical (B3PW91) method with LANL2 DZ basis sets has been used to study the equilibrium structure, total energy, the highest occupied molecular orbital (HOMO) energy level, the lowest unoccupied molecular orbital(LUMO) energy level, energy gap, dipole moment, atomic charge distribution, infrared intensities of CdSe ground state molecule etc. in different intense electric fields. The excitation energy, wavelengths and oscillator strengths in ground state and the first nine different excited states are investigated by the time-dependent density functional (B3PW91) method in external electric fields. Results show that the excitation wavelength is in agreement with the experimental result and the excitation energy is close to the experimental data. With the increase of the external field, the bond length, electric dipole moment, infrared intensities are observed to decrease first, and increase afterwards. But the HOMO energy, LUMO energy, energy gap are seen to decrease. And the total energy and harmonic frequency are found to increase first, and then decrease. In addition, the external electric fields have significant effects on the excitation energy, wavelength and oscillator strengths of CdSe molecule.
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[2] Alivisatos A P 1996 J. Phys. Chem. 100 13226
[3] Coe S, Woo W K, Bawendi M Bulović V 2002 Nature 420 800
[4] 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
[5] Dahan M, Levi S, Luccardini C, Rostaing P, Riveau B, Triller A 2003 Science 302 442
[6] Huynh W U, Dittmer J J, Alivisatos A P 2002 Science 295 2425
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[17] Cooper G, Burton G R, Chan W F, Brion C E 1995 Chem. Phys. 196 293
[18] Yao D Y, Xu G L, Liu X F, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 103101
[19] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[20] Karamanis P, Maroulis G, Pouchan C 2006 J. Chem. Phys. 124 071101
[21] Zeng W, Ding F J, Zhao K Q 2010 J. Sichuan Normal University ( Natural Science) 33 228 (in Chinese) [曾薇, 丁涪江, 赵可清 2010 四川师范大学学报 (自然科学版) 33 228]
[22] Li S X, Wu Y G, Linghu 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 64 043101]
[23] 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 63 043101]
[24] Herzberg G (Translated by Wang D C) 1983 Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules (Beijing: Science Press) pp50 (in Chinese) [格哈德·赫兹堡 著(王鼎昌 译) 1983 分子光谱与分子结构(第一卷)(北京: 科学出版社)第50页]
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[1] Murray C B, Kagan C R, Bawendi M G 2000 Annu. Rev. Mater. Sci. 30 545
[2] Alivisatos A P 1996 J. Phys. Chem. 100 13226
[3] Coe S, Woo W K, Bawendi M Bulović V 2002 Nature 420 800
[4] 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
[5] Dahan M, Levi S, Luccardini C, Rostaing P, Riveau B, Triller A 2003 Science 302 442
[6] Huynh W U, Dittmer J J, Alivisatos A P 2002 Science 295 2425
[7] Troparevsky M C, Chelikowsky J R 2001 J. Chem. Phys. 114 943
[8] Jha P C, Seal P, Sen S, Ögren H, Chakrabarti S 2008 Comput. Mater. Sci. 44 728
[9] Matxain J M, Mercero J M, Fowler J E, Jesus M. Ugalde 2004 J. Phys. Chem. A 108 10502
[10] Yang P, Tretiak S, Masunov A E, Ivanov S 2008 J. Chem. Phys. 129 074709
[11] Wu S X, Liu H Z, Liu H M, Wu Z S, Du Z L, Schelly Z A 2007 Nanotechnology 18 485607
[12] Yu M, Fernando G W, Li R, Papadimitrakopoulos F, Shi N, Ramprasad R 2006 Appl. Phys. Lett. 88 231910
[13] Nadler R, Sanz J F 2013 Theor. Chem. Acc. 132 1
[14] Kasuya A, Sivamohan R, Barnakov Y A, Dmitruk I M, Nirasawa T, Romanyuk V R, Kumar V, Mamykin S V, Tohji K, Jeyadevan B, Shinoda K, Kudo T, Terasaki O, Liu Z, Belosludov R V, Sundararajan V, Kawazoe Y 2004 Nat. Mater. 3 99
[15] Nagaoka M, Ishii S, Noguchi Y, Ohno K 2008 Mater. Trans. 49 2420
[16] Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P, Shen X H 2005 Chin. Phys. Soc. 14 1101
[17] Cooper G, Burton G R, Chan W F, Brion C E 1995 Chem. Phys. 196 293
[18] Yao D Y, Xu G L, Liu X F, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 103101
[19] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[20] Karamanis P, Maroulis G, Pouchan C 2006 J. Chem. Phys. 124 071101
[21] Zeng W, Ding F J, Zhao K Q 2010 J. Sichuan Normal University ( Natural Science) 33 228 (in Chinese) [曾薇, 丁涪江, 赵可清 2010 四川师范大学学报 (自然科学版) 33 228]
[22] Li S X, Wu Y G, Linghu 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 64 043101]
[23] 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 63 043101]
[24] Herzberg G (Translated by Wang D C) 1983 Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules (Beijing: Science Press) pp50 (in Chinese) [格哈德·赫兹堡 著(王鼎昌 译) 1983 分子光谱与分子结构(第一卷)(北京: 科学出版社)第50页]
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