Related papers: Alkalized Borazine: A Simple Recipe to Design Supe…
Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H atoms in these hydrocarbons using…
Organic superalkalis are carbon-based species possessing lower ionization energy than alkali atom. In the quest for new organic superalkalis, we study the MC6Li6 (M = Li, Na, and K) complexes and their cations by decorating…
The species with lower ionization energy than alkali atoms are referred to as superalkalis. Typical superalkalis include a central electronegative core with excess metal ligands. We propose a new series of non-metallic NnH3n+1+ superalkali…
The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult due to its extremely high stability. In this study, we…
NOx are major air pollutants, having negative impact on environment and consequently, human health. We propose here the single-electron reduction of NOx (x = 1, 2) using superalkalis. We study the interaction of NOx with FLi2, OLi3 and NLi4…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-Si$_4$Al$_2$) as an anode material for alkali metal ion batteries (AMIBs). First, we studied the thermodynamic stability of ABC-Si$_4$Al$_2$ using…
In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has…
Axion-like particles (ALPs) are predicted in many extensions of the Standard Model, and their masses can naturally be well below the electroweak scale. In the presence of couplings to electroweak bosons, these particles could be emitted in…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
The A15 structure of superconductors is a prototypical type-II superconductor that has generated considerable interest since the early history of superconducting materials. This paper discusses the superconducting properties of previously…
Phase evolution in (Ag1-xLix)NbO3 (ALN) solid solution was investigated by X-ray diffraction technique, dielectric and polarization measurements. It is shown that small substitution of Ag with Li gives rise to an orthorhombic-rhombohedral…
We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly…
Ferroelectric Al$_{1-x}$B$_x$N thin films are grown on highly doped and plasma treated (100) n-type Si. We demonstrate ferroelectricity for x = <0.01, 0.02, 0.06, 0.08, 0.13, and 0.17 where the n-type Si is both the substrate and bottom…
We show that binary mixtures of Bose-condensates of alkali atoms have a great variety of ground state and vortex structures which can be accessed experimentally by varying the particle numbers of different alkalis. We have constructed a…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
A complex rare-earth rich aluminoborosilicate glass has been proved to be a good candidate for the immobilization of new high level radioactive wastes. A simplified seven-oxides composition of this glass was selected for this study. In this…
Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. We have proposed a new class of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali clusters at…