Related papers: On metallic clusters squeezed in atomic cages
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
Present paper is a review of results, obtained in the framework of semiclassical approach in nanophysics. Semiclassical description, based on Electrostatics and Thomas-Fermi model was applied to calculate dimensions of the electronic shell…
On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the…
We report the co-assembly and adsorption properties of coacervate complexes made from polyelectrolyte-neutral block copolymers and oppositely charged nanocolloids. The nanocolloids put under scrutiny were ionic surfactant micelles and…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
The storage mechanism and diffusion kinetics of Na$_{3}$V$_{2-x}$Ni$_{x}$(PO$_{4}$)$_{2}$F$_{3}$/C ($x=$ 0--0.07) cathodes are investigated through electrochemical impedance spectroscopy (EIS), galvanostatic intermittent titration technique…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Using the correlative method of unsymmetrized self-consistent field for strongly anharmonic crystals, the thermodynamic stability and the mechanism its loss is studied for crystals with various types of the chemical bond. The following…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
Any single molecular magnets (SMM) perspective for application is as good as its magnetization stability in ambient conditions. Endohedral metallofullerenes (EMFs) provide a solid basis for promising SMMs. In this study, we investigated the…
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…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Raman spectra are reported for Ba doped fullerides, BaxC60(x=3,4,and 6). The lowest frequency Hg modes split into five components for Ba4C60 and Ba6C60 even at room temperature, allowing us a quantitative analysis based on the…
We propose to raise the critical temperature $T_c$ for superconductivity in doped C$_{60}$ molecular crystals by increasing the electronic density of states at the Fermi level $N(E_F)$ and thus the electron-phonon coupling constant in…
Since the time of Rutherford it was commonly believed that with no electric field, the nucleus of an atom is at the centre of the electron cloud, so that all kinds of atoms do not have permanent electric dipole moment (EDM). In the fact,…