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Properties of a Si2N molecule under an external electric field |
| Xu Guo-Liang(徐国亮), Xie Hui-Xiang(谢会香)†, Yuan Wei(袁伟), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳) |
| College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China |
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Abstract In the present work, we adopt the ccsd/6-31g(d) method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule. The calculated frequencies accord satisfactorily with the experimental values, which helps confirm the ground state structure of the molecule. In order to find how the external electric field affects the Si2N molecule, we use the density functional method B3P86/6-31g(d) to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g(d) to study the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule under different external electric fields. It is found that the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule are affected by the external electric field. One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field. The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.
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Received: 09 July 2011
Revised: 27 April 2012
Accepted manuscript online:
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PACS:
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31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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| Fund: Project supported by the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008), and the Cultivating Fund of Henan Normal University, China (Grant No. 2010PL02). |
Cite this article:
Xu Guo-Liang(徐国亮), Xie Hui-Xiang(谢会香), Yuan Wei(袁伟), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳) Properties of a Si2N molecule under an external electric field 2012 Chin. Phys. B 21 053101
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| [1] |
Huang R, Wang D Q, Song J, Ding H L, Wang X, Guo Y Q, Chen K J, Xu J, Li Wei and Ma Z Y 2010 Acta Phys. Sin. 59 5823 (in Chinese)
|
| [2] |
Cristiana D V, Giorgio P and Gianfranco P 2011 J. Phys. Chem. C 115 561
|
| [3] |
Wan G X and Chen Q H 2008 J. Lanzhou Jiaotong University 27 160 (in Chinese)
|
| [4] |
Chen Q Y, Duan M Y, Zhou H P, Dong C J, Wei Y, Ji H X, Huang J S, Chen W D and Xu M 2008 Chin. J. Lumin. 29 363 (in Chinese)
|
| [5] |
Xu G L, Liu X F, Xia Y Z, Zhang X Z and Liu Y F 2010 Acta Phys. Sin. 59 7756 (in Chinese)
|
| [6] |
Ruan W, Luo W L, Zhang L and Zhu Z H 2008 Acta Phys. Sin. 57 6207 (in Chinese)
|
| [7] |
Xu G L, Liu X F, Xie H X, Zhang X Z and Liu Y F 2011 Chin. Phys. B 20 013101
|
| [8] |
Xu G L, Liu X F, Xie H X, Zhang X Z and Liu Y F 2010 Chin. Phys. B 19 113101
|
| [9] |
Meloni G, Cesearo S N and Sanna N 2001 Chem. Phys. Lett. 343 113
|
| [10] |
Ornellas F R and Iwata S 1996 J. Phys. Chem. 100 10919
|
| [11] |
Brugh D J and Morse M D 1997 Chem. Phys. Lett. 267 370
|
| [12] |
Iraqi M, Goldberg N and Schwarz H 1993 J. Phys. Chem. 97 11371
|
| [13] |
Jungnickel G, Frauenheim T and Jackson K A 2000 J. Chem. Phys. 112 1295
|
| [14] |
Li N L, Ma H, Ma D M, Wang X W, Liu M C, Yuan Y X and Wang X 2008 Acta Phot. Sin. 37 2024
|
| [15] |
Goldberg N, Iraqi M, Schwarz H, Boldyrev A and Simons J 1994 J. Chem. Phys. 101 2871
|
| [16] |
Gingerich K A, Viswanathan R and Schmude R W Jr 1997 J. Chem. Phys. 106 6016
|
| [17] |
Liu Y F, Jang L J, Han X Q and Sun J F 2006 Chin. J. At. Mol. Phys. 23 938 (in Chinese)
|
| [18] |
Liu Y Z, Zhou Y Q, Shi W Q, Zhao L L, Sun B Y and Ye T C 2004 Mater. Lett. 58 2397
|
| [19] |
Xu G L, L? W J, Liu Y F, Zhu Z L, Zhang X Z and Sun J F 2009 Acta Phys. Sin. 58 3058 (in Chinese)
|
| [20] |
Pei Z W, Chang Y R and Hwang H L 2002 Appl. Phys. Lett. 80 2839
|
| [21] |
Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrewski V G, Montgomery J A Jr, Stratmann R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Malick D K, Rabuck A D, Raghavaboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gonzalez C, Head-Gordon M, Replogle E S and Pople J A 2003 Gaussian 03, RevisionB.03 (Pittsburgh PA:Gaussian Inc.)
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