Related papers: Spectroscopic, Structural, and Theoretical Studies…
First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…
Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…
This work explores the complexity and nonlinearity of seven different colloidal suspensions-Au, ferrofluid, TiO2}, ZnO, g-C3N4, MXene, and PEDOT:PSS-when electrically stimulated with fractal, chaotic, and random binary signals. The recorded…
We report on the observation of a change in the bend angle of an RNA kissing complex upon Rop binding using single-molecular-pair FRET. The angular relationship between the dyes, rather than the distance between them, is shown to be…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
The production of electron-positron pairs with the capture of the electron in an atomic orbital is investigated for the conditions of the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider LHC). Dirac wave functions for…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
Organic-inorganic lead halide perovskites containing a mixture of iodide and bromide anions consistently perform better in donor-acceptor heterojunction solar cells than the standard methylammonium lead triiodide material. This observation…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
We investigate the binding nature of the endohedral sodium atoms with the ensity functional theory methods, presuming that the clathrate I consists of a sheaf of one-dimensional connections of Na@Si$_{24}$ cages interleaved in three…
The speculated presence of monomolecular lamellae of antagonistic salts in oil-water mixtures has left several open questions besides their hypothetical existence, including their microscopic structure and stabilization mechanism. Here, we…
The particle-hole (PH) symmetry at half-filled Landau level requires the relationship between the flux number N_phi and the particle number N on a sphere to be exactly N_phi - 2(N-1) = 1. The wave functions of composite fermions with 1/2…
The muon capture reactions 2H(\mu^-,\nu_\mu)nn and 3He(\mu^-,\nu_\mu)3H are studied with conventional or chiral realistic potentials and consistent weak currents. The initial and final A=2 and 3 nuclear wave functions are obtained from the…
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms…
Layered organic conductors (BEDO-TTF)_2ReO_4*H_2O (metal) and (BEDT-TTF)_xDy(NO_3)_z (paramagnetic insulator) are studied by CW-EPR and SQUID methods. A correlation in resonance and transport properties of both compounds is attributed to a…
Relativistic heavy ion collisions provide a unique opportunity to study the shape of colliding nuclei, even up to higher-order multiple deformations. In this work, several observables that are sensitive to quadrupole and hexadecapole…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…