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• W2964298075 abstract "Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. Employing MP2/6-311 + G(d) level, we design novel alkalides by placing alkali atoms (M) between two Li3O superalkalis. We notice a competition between alkalide characteristics and NLO properties in OLi3MLi3O (M = Li, Na, and K) isomers. For instance, the atomic charge on M (qM) in D2h structure is −0.58e for M = Li and its first static mean hyperpolarizablity (βo) is 1 a.u., but in C2v structure, qM = −0.12e and βo= 3.4 × 103 a.u. More interestingly, the βo value for M = K (C2v) increases to 1.9 × 104 a.u. in which qM = 0.24e. These findings may provide new insights into the design of alkalides, an unusual class of salts and consequently, lead to further researches in this direction." @default.
• W2964298075 created "2019-07-30" @default.
• W2964298075 creator A5036036372 @default.
• W2964298075 creator A5058588536 @default.
• W2964298075 date "2016-10-21" @default.
• W2964298075 modified "2023-09-27" @default.
• W2964298075 title "Competition between alkalide characteristics and nonlinear optical properties in OLi₃MLi₃O (M = Li, Na, and K) complexes" @default.
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• W2964298075 doi "https://doi.org/10.1002/qua.25313" @default.
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