In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (S), work function values (φ) and work function change (Δφ) are calculated by...

In this paper, an Ab-initio study was employed to the properties of interfaces Al3Y|Al. The interface strength, shear structural stability, electronic density, bonding characteristics, stacking fault energy, and plasticity were all investigated. with style ABab or CBAcba has greatest strength. Al3Y(111)|Al(111) highest tensile stress 13.39 GPa for rigid stretching; 9.39 relaxation stretching. s...

Pb2Bi2GaB3O11, a new congruent-melting galloborate, which simultaneously contains two types of lone-pair cations and a π-conjugated system in one crystal structure, has been discovered through spontaneous crystallization. Single-crystal X-ray structural analysis shows that Pb2Bi2GaB3O11 crystallizes in the monoclinic space group of C2/c. The parameters of the unit cell are a = 17.318(5) Å, b = ...

By means of density functional theory calculations that account for the on-site Coulomb interaction via a Hubbard term (DFT+U), we systematically investigated CO adsorption on Fe3O4 surfaces at different coverages. It has been found that more than one CO can coadsorb on one surface iron atom on both Fetet1 and Feoct2 terminations of Fe3O4(111). The uncapped oxygen atom is the active site for CO...

A recently discovered two-dimensional (2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this work, thermal conductivity (κ) of monolayer phosphorene is calculated using large-scale classical non-equilibrium molecular dynamics (NEMD) simulations. The predicted thermal conductivities for infinite length armchair and zigzag phos...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

As one of the most used grouting materials, cement has characteristics low price and a wide resource raw material. With in-depth research application admixture, compatibility between different water-reducing agents clay become critical factors that affects hydration process. Due to adsorption on additives, dispersion efficiency water reducer will be reduced, also strength impermeability product...

The development of sensors that can detect hazardous analytes selectively and accurately, particularly sulfur based irritants, is quite essential. infinite-conjugation in cyclic conducting polymers make them highly sensitive to toxic analytes. We implemented B3LYP-D3/6–311 + G (d, p) level explore the sensing mechanism tetrapyrrole (CTPy) for reliable detection carbonyl sulfide, carbon disulfid...

Prediction of new materials is crucial for the advancement technology. Here, in this research work, first-principle computation has been conducted utilizing WIEN2K package to probe structural, electronic, mechanical, and optical properties barium-based chloroperovskites BaMCl3 (M = Ag, Cu) compounds. The optimized lattice constants are calculated both compounds which 9.90 Bohr BaAgCl3 9.38 BaCu...

Abstract This article focuses on traditional specialities guaranteed (TSGs), the least researched of EU quality schemes that also include better known protected designation origin (PDO) and geographical indication (PGI). Firstly, this contribution presents a historical account evolution label. Secondly, it illustrates results first empirical analysis contents Single Documents for all TSGs regis...