251. Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg).
- Author
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Zhang, Bicheng, Wen, Jiaqi, Zhang, Yuze, Xiong, Yongkang, Huang, Xiaohan, Hou, Jianhua, Wang, Xiaojian, Guan, Jialin, and Zhi, Qiang
- Subjects
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EXCESS electrons , *GROUP 12 elements , *LITHIUM , *TRACE elements , *CHARGE transfer , *DENSITY functional theory , *ALKALI metals - Abstract
Based on the interesting Janus-type all- cis 1,2,3,4,5,6-hexafluorocyclohexane (1) molecule, a novel type of excess electron compounds MF- 1 -MH (MF = Li, Na and K, MH = Zn, Cd and Hg) were designed theoretically. The geometric structures, electronic structures and nonlinear optical properties of MF- 1 -MH compounds were studied by density functional theory. Our results show that in Li- 1 -MH, the obvious charge transfer between Li and MH can be observed while in Na/K- 1 -MH, the charge transfer between Na/K and MH is negligible. Particularly, the MF- 1 -MH exhibit remarkable nonlinear optical (NLO) response and the first hyperpolarizability of the K- 1 -Zn almost achieve 1.0 × 106 au. We hope this work will further enrich the family of excess electron compounds, so that more experimental interests and efforts can be attracted to propose and synthesize new excellent NLO materials. Table of contents synopsis: A novel type of NLO compounds which were designed by using transition metal atoms (Zn, Cd and Hg) and alkali metal atoms (Li, Na and K). [Display omitted] • A novel type of excess electron compounds using Group 12 elements (Zn, Cd and Hg) with large nonlinear optical responses is proposed. • Using the electron localization function (ELF), localized orbital locator (LOL) and Independent gradient model (IGM) methods to study the electronic structures of proposed compounds. • The low transition energies can lead to high nonlinear optical responses. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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