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Effects of the Atomic Number of Alkali Atom and Pore Size of Graphyne on the Second Order Nonlinear Optical Response of Superalkali Salts of Graphynes OM3+@GYs (M = Li, Na, and K)
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  • Na Hou,
  • Fang Yue Du,
  • Ran Feng,
  • Hai Shun Wu,
  • Zhi-Ru Li
Na Hou
Shanxi Normal University
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Fang Yue Du
Shanxi Normal University
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Ran Feng
Shanxi Normal University
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Hai Shun Wu
Shanxi Normal University
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Zhi-Ru Li
Jilin University
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Based on the combination of novel carbon material graphynes (GYs) and superalkalis (OM3), a class of graphyne superalkali complexes, OM3+@(GY/GDY/GTY) (M = Li, Na, and K), have been designed and investigated by density functional theory method. Computational results reveal that these complexes with high stability can be regarded as novel superalkali salts of graphynes due to electron transfer from OM3 to GYs. For second order nonlinear optical response, these superalkali salts exhibit large first hyperpolarizabilities (β0). Two important effects on β0 values are found, namely the atomic number of alkali atom in superalkali and the pore size of graphyne. Integrating the two effects, the selected combination of OLi3 with large pore size GTY can bring the considerable β0 value (6.5×105 au), which is a new record for superatom-doped graphynes. In the resulting complex, the OLi3 molecule is located at the center of the pore of GTY, forming a planar structure with the highest stability among these salts. Besides large β0 values, these superalkali salts of graphynes have deep-ultraviolet working region, hence can be considered as a new kind of high-performance deep-ultraviolet NLO molecules.

Peer review status:Published

17 Jun 2020Submitted to International Journal of Quantum Chemistry
17 Jun 2020Submission Checks Completed
17 Jun 2020Assigned to Editor
10 Jul 2020Reviewer(s) Assigned
22 Jul 2020Review(s) Completed, Editorial Evaluation Pending
23 Jul 2020Editorial Decision: Revise Major
26 Aug 20201st Revision Received
26 Aug 2020Submission Checks Completed
26 Aug 2020Assigned to Editor
28 Aug 2020Reviewer(s) Assigned
28 Aug 2020Review(s) Completed, Editorial Evaluation Pending
28 Aug 2020Editorial Decision: Accept
12 Nov 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26477