Stability of lithium substituted silyls superalkali species

Otten, Adam; Meloni, Giovanni

doi:10.1016/j.cplett.2017.12.044

Cited by 6 publications

(4 citation statements)

References 28 publications

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“…Its geometrical structure and ionization energy were investigated by quantum-mechanics calculations (adiabatic and vertical ionization energies were estimated to be in the 3.45–3.60 eV range [ 65 , 66 ]). Typical examples of superalkalis are FLi 2 [ 67 ] OLi 3 , ONa 3 , OK 3 [ 5 ], NLi 4 [ 66 ], and CLi 5 [ 6 ]. More recently, a lot of effort has been devoted to proposing alternative superalkali species, including lithium-based polynuclear superalkalis [ 68 ], aromatic superalkali species [ 32 ], and organo-zintl clusters (such as P 7 R 4 ) [ 33 ].…”

Section: Discussion Of Selected Recent Studies On Superatomic Systemsmentioning

confidence: 99%

“…Two main groups of superatoms are superalkalis and superhalogens, which mimic the chemistry of alkali and halogen atoms, respectively. Typical representatives of superalkalis are FLi 2 [ 4 ], OLi 3 [ 5 ], and SiLi 5 [ 6 ], while superhalogens are LiF 2 [ 7 ], MgCl 3 [ 8 ], AlCl 4 [ 9 ]. A superalkali species has one electron more, while a superhalogen species has one electron less than needed for octet shell closure.…”

Section: Introductionmentioning

confidence: 99%

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Design and Investigation of Superatoms for Redox Applications: First-Principles Studies

Sikorska

2023

Micromachines

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A superatom is a cluster of atoms that acts like a single atom. Two main groups of superatoms are superalkalis and superhalogens, which mimic the chemistry of alkali and halogen atoms, respectively. The ionization energies of superalkalis are smaller than those of alkalis (<3.89 eV for cesium atom), and the electron affinities of superhalogens are larger than that of halogens (>3.61 eV for chlorine atom). Exploring new superalkali/superhalogen aims to provide reliable data and predictions of the use of such compounds as redox agents in the reduction/oxidation of counterpart systems, as well as the role they can play more generally in materials science. The low ionization energies of superalkalis make them candidates for catalysts for CO2 conversion into renewable fuels and value-added chemicals. The large electron affinity of superhalogens makes them strong oxidizing agents for bonding and removing toxic molecules from the environment. By using the superatoms as building blocks of cluster-assembled materials, we can achieve the functional features of atom-based materials (like conductivity or catalytic potential) while having more flexibility to achieve higher performance. This feature paper covers the issues of designing such compounds and demonstrates how modifications of the superatoms (superhalogens and superalkalis) allow for the tuning of the electronic structure and might be used to create unique functional materials. The designed superatoms can form stable perovskites for solar cells, electrolytes for Li-ion batteries of electric vehicles, superatomic solids, and semiconducting materials. The designed superatoms and their redox potential evaluation could help experimentalists create new materials for use in fields such as energy storage and climate change.

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Section: Discussion Of Selected Recent Studies On Superatomic Systemsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Design and Investigation of Superatoms for Redox Applications: First-Principles Studies

Sikorska

2023

Micromachines

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“…Two main groups of superatoms are superalkalis and superhalogens, which mimic the chemistry of alkali and halogen atoms, respectively. Typical examples of superalkalis are FLi 2 , 5 OLi 3 , 6 and CLi 5 , 7 while superhalogens are LiF 2 , 8 MgCl 3 , 9 AlCl 4 . 10 The former contains one electron more while the latter contain one electron less than needed for octet-shell closure.…”

Section: Introductionmentioning

confidence: 99%

Molecular crystals vs. superatomic lattice: a case study with superalkali-superhalogen compounds

Sikorska

Gaston

2022

Phys. Chem. Chem. Phys.

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“…Well-known superalkalis, M 3 O (M = Li, Na, and K), have a greater propensity than their equivalent alkali atoms to lose an outer electron ( Gutsev and Boldyrev, 1987 ; Rehm et al, 1992 ). Comprehensive experiments on the superalkalis having one nonmetal acting as the central atom (B, N, and O) connected by the alkali metal atoms can be seen in the literature, for instance, OM 3 (M = Li, Na, and K) ( Wang et al, 2011 ; Zein and Ortiz, 2011 ), NLi 4 ( Rehm et al, 1992 ), CLi 5 , SiLi n ( n = 1–5), CLi 6 ( Schleyer et al, 1983 ; Otten and Meloni, 2018 ), and BLi 6 ( Li et al, 2007 ). Next, a comprehensive work based on the in silico approach for binuclear superalkali cations having the formula M 2 Li 2k+1 (M = F, O, N, C, and B for k = 1, 2, 3, 4, and 5, correspondingly) was reported by Tong et al (2009) .…”

Section: Introductionmentioning

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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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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Stability of lithium substituted silyls superalkali species

Cited by 6 publications

References 28 publications

Design and Investigation of Superatoms for Redox Applications: First-Principles Studies

Design and Investigation of Superatoms for Redox Applications: First-Principles Studies

Molecular crystals vs. superatomic lattice: a case study with superalkali-superhalogen compounds

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

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