A family of ionic supersalts with covalent-like directionality and unconventional multiferroicity
Ionic crystals composed of elemental ions such as NaCl are non-polar due to directionless
ionic bonding interactions. Here, we show that these can develop polarity by changing their …
ionic bonding interactions. Here, we show that these can develop polarity by changing their …
Superhalogens as building blocks of ionic liquids
Ionic liquids (ILs) are composed of large asymmetric organic cations with a wide range of
anions. The simple anions, eg, halogen, result in less stable ILs, and therefore, ILs generally …
anions. The simple anions, eg, halogen, result in less stable ILs, and therefore, ILs generally …
Superalkali-hydroxides as strong bases and superbases
Alkali metals have the lowest ionization potentials of all the elements in the periodic table,
and their hydroxides are the strongest bases existing in the neutral form. So-called …
and their hydroxides are the strongest bases existing in the neutral form. So-called …
Single‐ and double‐electron reductions of CO2 by using superalkalis: An ab initio study
AK Srivastava - International Journal of Quantum Chemistry, 2018 - Wiley Online Library
CO2, a major contributor to global warming, can be balanced by converting it into fuels. The
reduction of CO2 has been difficult due to its extremely high stability. Recently, single …
reduction of CO2 has been difficult due to its extremely high stability. Recently, single …
OLi3O− anion: designing the strongest base to date using OLi3 superalkali
Abstract LiO−(proton affinity= 1785 kJ/mol) is the strongest base reported in the literature,
followed by CH 3−(proton affinity= 1743 kJ/mol). Using ab initio and DFT calculations, we …
followed by CH 3−(proton affinity= 1743 kJ/mol). Using ab initio and DFT calculations, we …
Nonlinear optical behavior of Li n F (n = 2–5) superalkali clusters
Hyperlithiated clusters are known for their unusual bonding characteristics and lower
ionization potentials. This study reports nonlinear optical (NLO) properties of a series of …
ionization potentials. This study reports nonlinear optical (NLO) properties of a series of …
Tuning the optoelectronic properties of superalkali doped phosphorene
In this study, the nonlinear optical (NLO) properties of pristine phosphorene and superalkali
(Li 3 O) doped phosphorene are estimated through the density functional theory (DFT) …
(Li 3 O) doped phosphorene are estimated through the density functional theory (DFT) …
Ab initio prediction of novel alkalides FLi2–M–Li2F (M= Li, Na and K)
Alkalides are compounds possessing anionic alkali metals (Li−, Na−, K−, etc.). We have
predicted a new class of inorganic alkalides by sandwiching alkali atoms between Li 2 F …
predicted a new class of inorganic alkalides by sandwiching alkali atoms between Li 2 F …
Competition between alkalide characteristics and nonlinear optical properties in OLi3MLi3O (M = Li, Na, and K) complexes
Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of
excess electrons on alkali metals. Employing MP2/6‐311+ G (d) level, we design novel …
excess electrons on alkali metals. Employing MP2/6‐311+ G (d) level, we design novel …
M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics
Abstract Hypervalent M2X (M= Li, Na; X= F, Cl) clusters are prototype species possessing
lower ionisation potentials than Li, therefore classified as superalkalis. This study reveals …
lower ionisation potentials than Li, therefore classified as superalkalis. This study reveals …