相关论文: M(BO)$_{k+1}^-$ Anions: Novel Superhalogens Based …

Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…

Super and hyperhalogens are a class of highly electronegative species whose electron affinities far exceed those of halogen atoms and are important to chemical industry as oxidizing agents, bio-catalysts, and building blocks of salts. Using…

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…

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…

Axion-like particles and similar new pseudoscalar as well as vector bosons coupled to nucleons and electrons are predicted to lead to spin-dependent forces in atoms and ions. We argue that hyperfine structure measurements in hydrogen- and…

We investigate the existence of bound states of baryons in a kaon condensate using chiral mean field theory. The interactions are described by an effective SU(3)_L X SU(3)_R chiral lagrangian where terms of higher order in density, baryon…

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…

This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…

Bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN$^-$ are studied using a non-adiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and…

The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art…

Superconducting high entropy alloys (HEAs) are new members of disordered superconductors. We report the synthesis and investigation of a new superconducting high entropy alloy Mo$_{0.11}$W$_{0.11}$V$_{0.11}$Re$_{0.34}$B$_{0.33}$ (MWVRB). It…

High-temperature iron-based superconductivity develops in a structure with unusual lattice-orbital geometry, based on a planar layer of Fe atoms with 3d orbitals and tetrahedrally coordinated by anions. Here we elucidate the electronic role…

The discovery of superconductivity in MgB$_2$ (\(T_c = 39\) K) \cite{nagamatsu2001superconductivity} established metal diborides (MB$_2$) as a promising class of conventional superconductors. Recent advances in fabrication techniques have…

The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…

Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…

We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg…

We make precise calculation of hyperfine structure of $S$-states in muonic ions of lithium, beryllium and boron in quantum electrodynamics. Corrections of orders $\alpha^5$ and $\alpha^6$ due to the vacuum polarization, nuclear structure…