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

Abstract

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.

New Insights into the Formation of CH3OCH3 and CH3SCH3 without and with the Assistance of Na+ Ions and Some Implications for Interstellar Chemistry: An In Silico Approach

“…To support the outcomes obtained from the above-mentioned inspection, the FMO approach is also applied in terms of some electronic parameters such as HOMO, LUMO, their separation ( E LUMO – E HOMO = E gap ), chemical hardness (η), and electronic chemical potential (μ). − Such parameters can be seen in Table . The low E gap value infers high global chemical reactivity, as it is energetically favorable to add electrons to a high-lying LUMO to extract electrons from a low-lying HOMO and therefore to form the activated complex of any potential reaction.…”

Dual-Valence Characteristics of Be11: Tin/Lead-like Superatom

“…Superatoms, as one of the most exciting achievements in the development of cluster science territory, − have distinct properties and can be considered cluster analogues of individual atoms, where the properties of clusters can be controlled by their size, composition, and even the arrangement of their component atoms. The superatom family constitutes a new dimension of the periodic table and can serve as versatile building motifs of nanomaterials. − …”

Superalkalis with Hydrogen as Central Electronegative Atom and their Possible Applications: Ab Initio and DFT Study

“…From previous studies, it is observed that superalkalis were used to devise novel supersalts, [12][13][14] alkalides, [15,16] electrides, [17,18] superbases [19,20] etc., with unique features. Fascinated by enormous and various applications [21,22] of superalkalis, researchers are continuously trying to model new superalkali species using different central cores and ligands.…”