Superalkali-alkalide ion pairs δ+(M-HMHC)-M′ δ - (M, M′ = Li, Na and K) serving as high-performance NLO molecular materials

For the stable superalkali-alkalide ion pairs in alkalide solutions, a DFT study was performed to investigate the nonlinear optics (NLO) responses of (delta +)(M-HMHC)-M' (delta -) (M, M' = Li, Na and K). The NLO responses display obvious alkali metal atomic number dependence (M'). From (delta +)(M-HMHC)-Li (delta -) to (delta) (+)(M-HMHC)-K (delta -), the increases of the static and dynamic first hyperpolarizabilities constitute a 1 similar to 3 orders of magnitude improvement. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

A DFT study was conducted to investigate the nonlinear optics responses of stable superalkali-alkalide ion pairs in alkalide solutions. The study found a clear dependence of the response on the alkali metal atomic number, with a 1 to 3 orders of magnitude improvement in the static and dynamic first hyperpolarizabilities as the atomic number increases.