Mixed superalkalis are a better choice than pure superalkalis for B<sub>12</sub>N<sub>12</sub> nanocages to design high-performance nonlinear optical materials

Bano, Rehana; Ayub, Khurshid; Mahmood, Tariq; Arshad, Muhammad; Sharif, Ahsan; Tabassum, Sobia; Gilani, Mazhar Amjad

doi:10.1039/d2dt00321j

Cited by 13 publications

(2 citation statements)

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“…Very recently, Bano et al presented theoretical work where they showed that the mixed superalkalis (Li 2 NaO, Li 2 KO, Na 2 LiO, Na 2 KO, K 2 LiO, K 2 NaO, and LiNaKO) could be a better alternative than the pure superalkalis for B 12 N 12 nanocages in designing hi-tech NLO materials ( Bano et al, 2022 ). The optimized structures of the mixed-superalkali-doped B 12 N 12 complexes can be seen in Figure 2A .…”

Section: High-performance Nlo Response Material/molecular Switchmentioning

confidence: 99%

“… (A) Optimized geometries of the most stable complexes of mixed-superalkali-doped B 12 N 12 adapted from Bano et al (2022) with permission from the Royal Society of Chemistry; (B) optimized structures of C 6 Li 6 -nCO 2 complexes (front and side views) for n = 1–6 adopted from Srivastava (2019b) with the permission of Wiley. …”

Section: High-performance Nlo Response Material/molecular Switchmentioning

confidence: 99%

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Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

et al. 2022

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In the advancement of novel materials, chemistry plays a vital role in developing the realm where we survive. Superalkalis are a group of clusters/molecules having lower ionization potentials (IPs) than that of the cesium atom (3.89 eV) and thus, show excellent reducing properties. However, the chemical industry and material science both heavily rely on such reducing substances; an in silico approach-based design and characterization of superalkalis have been the focus of ongoing studies in this area along with their potential applications. However, although superalkalis have been substantially sophisticated materials over the past couple of decades, there is still room for enumeration of the recent progress going on in various interesting species using computational experiments. In this review, the recent developments in designing/modeling and characterization (theoretically) of a variety of superalkali-based materials have been summarized along with their potential applications. Theoretically acquired properties of some novel superalkali cations (Li3+) and C6Li6 species, etc. for capturing and storing CO2/N2 molecules have been unveiled in this report. Additionally, this report unravels the first-order polarizability-based nonlinear optical (NLO) response features of numerous computationally designed novel superalkali-based materials, for instance, fullerene-like mixed-superalkali-doped B12N12 and B12P12 nanoclusters with good UV transparency and mixed-valent superalkali-based CaN3Ca (a high-sensitivity alkali-earth-based aromatic multi-state NLO molecular switch, and lead-founded halide perovskites designed by incorporating superalkalis, supersalts, and so on) which can indeed be used as a new kind of electronic nanodevice used in designing hi-tech NLO materials. Understanding the mere interactions of alkalides in the gas and liquid phases and the potential to influence how such systems can be extended and applied in the future are also highlighted in this survey. In addition to offering an overview of this research area, it is expected that this review will also provide new insights into the possibility of expanding both the experimental synthesis and the practical use of superalkalis and their related species. Superalkalis present the intriguing possibility of acting as cutting-edge construction blocks of nanomaterials with highly modifiable features that may be utilized for a wide-ranging prospective application.

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Section: High-performance Nlo Response Material/molecular Switchmentioning

confidence: 99%

Section: High-performance Nlo Response Material/molecular Switchmentioning

confidence: 99%

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

et al. 2022

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Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses

Bano,

Nawaz,

Arshad

et al. 2023

Opt Quant Electron

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Theoretical investigation on the possible use of superalkalis containing aza-cryptand in designing novel alkalides and alkaline earthides

Atalay,

Medetalibeyoğlu

2025

Computational Materials Science

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Mixed superalkalis are a better choice than pure superalkalis for B₁₂N₁₂ nanocages to design high-performance nonlinear optical materials

Abstract: Mixed superalkali clusters are source of excess electrons as their vertical ionization energies (2.81-3.36 eV) are much smaller than alkali metals (even cesium≈3.85 eV) and Li3O superalkali (3.42 eV). In...

Cited by 13 publications

References 94 publications

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses

Theoretical investigation on the possible use of superalkalis containing aza-cryptand in designing novel alkalides and alkaline earthides

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Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials

Abstract: Mixed superalkali clusters are source of excess electrons as their vertical ionization energies (2.81-3.36 eV) are much smaller than alkali metals (even cesium≈3.85 eV) and Li3O superalkali (3.42 eV). In...

Cited by 13 publications

References 94 publications

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses

Theoretical investigation on the possible use of superalkalis containing aza-cryptand in designing novel alkalides and alkaline earthides

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Mixed superalkalis are a better choice than pure superalkalis for B₁₂N₁₂ nanocages to design high-performance nonlinear optical materials