Endohedral metallofullerene electrides of Ca₁₂O₁₂ with remarkable nonlinear optical response

Abstract

Electride formation by alkali metal doping with a drastic increase in hyperpolarizability

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

“…The excess electrons of alkali metals have caused reduction in energy gaps of these complexes. The highest NLO response of the order of 1.0 × 10 6 au was obtained for endohedral electrides (endo-K@Ca 12 O 12 ) (Ahsan et al, 2021).…”

“…Many organic and inorganic excess electron based NLO materials have been designed theoretically. Doping is an efficient approach to enhance the NLO response of various systems including cyclacene (Xu et al, 2009), calix [4] pyrrole (W. Chen et al, 2006), organic and inorganic fullerenes (Ahsan et al, 2021;Liu et al, 2019;Shakerzadeh et al, 2016a;Ullah et al, 2020b), phosphorenes, B 10 H 14 baskets (Muhammad et al, 2009), cyclic polyamines (Li et al, 2009a), fluorocarbons (H. L. Xu et al, 2007), and so forth.…”

Can a molecular switch exist in both superalkali electride and superalkalide forms?

“…A series of superalkali compounds with electride and alkalide characteristics have also been reported. 6–18 Thus, can a superalkali complex act as a switch as noted above? In 2015, Xu et al 18 studied the intermolecular interactions and NLO properties of a parallel stacked phenalenyl radical and Li 3 ring (parallel Li 3 –PHY).…”

“…5 Also, many alkalides and electrides have been suggested to serve as nonlinear optics (NLO) materials. 6–18 Since Dye et al 19,20 reported their pioneering work on the electride of Cs + (18-crown-6)e − and the alkalide of Na + (cryptand-[2.2.2])Na − , a great deal of work has been done to discover and characterize the varieties of alkalides and electrides. 6–18,21–23…”

Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

“…Among them, the most attractive nanocages with the general formula X12Y12 are the most stable nanocages. Because of unique applications of fullerene-like structures in electronic devices, imaging materials, magnetic recording and environmental processes, investigating of them is one of the most important topics in nanotechnology [6][7][8][9][10][11][12]. Theoretical studies have confirmed that the X12Y12 clusters have two structures including a cubic quasi-structure consisting of square and hexagonal rings, and a quasi-fullerene structure having pentagonal and hexagonal rings.…”