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Cite this article as: Li Shi-Xiong,ZHANG Zheng-Ping,LONG Zheng-Wen,CHEN De-Liang,ZHANG Li-Feng. Ground state properties and excitation properties of (ZnSe)12 under different external electric fields [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 74 (in Chinese)
Ground state properties and excitation properties of (ZnSe)12 under different external electric fields
Hits 179  Download times 52  Received:April 30, 2019  Revised:May 20, 2019
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Key Words   (ZnSe)12  external electric field  ground state  excitation properties
Author NameAffiliationE-mail
Li Shi-Xiong Guizhou Education University leesxoptics@163.com 
ZHANG Zheng-Ping Guizhou University zpzhang@gzu.edu.cn 
LONG Zheng-Wen Guizhou University zwlong@gzu.edu.cn 
CHEN De-Liang Guizhou Education University chendeliang@gznc.edu.cn 
ZHANG Li-Feng Guizhou Education University 1016835833@qq.com 
Abstract
    In this work, density functional theory method at the PBE0 level with SBKJC basis set was used to calculate the ground state structure, natural charges distribution, energy gap, electric dipole moment, lowest harmonic frequency of (ZnSe)12 under different external electric fields (0-0.030 a.u.). The excitation properties (containing excited energy, excited wavelength and oscillator strength) of (ZnSe)12 were calculated by the time-dependent density functional theory method (TD-PBE0), and the UV-Vis spectra were simulated. The results show that (ZnSe)12 can be elongated in the direction of electric field. Meanwhile, the addition of external electric field results in lower symmetry (C2v). Moreover, the electric dipole moment is proved to be increasing with the increase of external field, but the total energy, lowest harmonic frequency and energy gap are proved to decrease with the increase of external field. Furthermore, the external electric field has significant effects on the excitation properties of (ZnSe)12. The increase of the electric field can lead to the redshift of UV-Vis spectra. With the change of the electric field, the strong excited state (with big oscillator strength) can become very weak (with small oscillator strength) or optically inactive (with the oscillator strength of zero). Meanwhile, the weak excited state can become the strong excited state by the external field. The ground state properties and excitation properties of (ZnSe)12 can be modified by the external electric field.

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