Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion

The transition metal pnictides ABX₂ have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic “antiferromagnets” [N. Long, M.Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)]. In this work we carry out a systematic study of the more promising cases of the transition metal nitrides MnCoN₂ and NiCrN₂ on the basis of density functional theory in the framework of full-potential linearized augmented plane wave method. The electronic structures and the magnetic properties of the above hypothetical compounds in Zinc-blende-type, NaCl-type, and Wurtzite-type structure are calculated within generalized gradient approximation. The results reveal that, although these compounds are metallic in their bulk equilibrium in all three structures, they exhibit antiferromagnetic half-metallicity under negative stress or volume expansion in a limited range of lattice parameters, which is significantly larger than the equilibrium values. This suggests that a situation in which half-metallicity may arise, is when these compounds are coated on semiconducting layers of larger lattice constant.     

Sequentially Cohen-Macaulay Modules Under Base Change

ABSTRACT

Assume that ?:(R, ± 𝔪) → (S, ± 𝔫) is a local flat homomorphism between commutative Noetherian local rings R and S. Let M be a finitely generated R-module. We investigate the ascent and descent of sequentially Cohen-Macaulay properties between the R-module M and the S-module M ? _R  S.     

Tensor Products of Approximately Cohen–Macaulay Rings

Our aim in this article is to study a problem originally raised by Grothendieck. We show that the approximately Cohen–Macaulay property is preserved for the tensor product of algebras over a field k. We also discuss the converse problem.     

Associated and Attached Primes of Some Graded Modules Over Semigroup Rings

In this paper, algebras are finite dimensional over an algebraically closed field k, and modules are k-finite dimensional left modules. We prove the stable equivalence conjecture for algebras stably equivalent to algebras A with the following conditions: basic, connected and selfinjective; rad³A = 0 but rad²A ¬ 0; and the separated quiver Q³ _A of the quiver Q_A of A consisting of more than two connected components.     

Dissolution optimization and kinetics of nickel and cobalt from iron-rich laterite ore,using sulfuric acid at atmospheric pressure

More than 70% of the world's nickel reserves are found in laterite ores. In this research, a laterite ore sample, containing Ni, Co, and Fe, was employed to study the recovery of nickel and cobalt. Thus, the effect of calcination, acid concentration, percent solids, and stirring rate on nickel and cobalt recoveries from an iron-rich laterite sample was investigated. Optimization with response surface methodology and kinetic studies were performed. The calcination of the sample prior to leaching at 500°C for 2 h provided condition for better nickel and cobalt dissolutions. At optimal conditions, the concentration of sulfuric acid, solid-to-liquid ratio, stirring speed, temperature, and time test were equal to 5 M, 0.1, 370 rpm, 90°C, and 2 h, respectively. The highest recoveries of nickel and cobalt were 65.9% and 63.1%, respectively. Solids content had a negative effect on Ni and Co recovery, whereas acid concentration was positively affected. Addition of 10% (w/v) NaCl in the presence of 5 M acid concentration, 60°C, 370 rpm, and leaching time of 2 h increased the nickel and cobalt recoveries, 15.3% and 21.4%, respectively. The high dependence of process on temperature indicates chemical control; the activation energies E_a = 59.54 and E_a = 45.74 kJ/mol, respectively, for nickel and cobalt, were also consistent with this conclusion.     

Preparation,characterization, DFT calculations and ethylene oligomerization studies of iron(II) complexes bearing 2-(1H-benzimidazol-2-yl)-phenol derivatives

Five 2-(1H-benzimidazol-2-yl)-phenol derivatives including 1H (HL₁), 5-chloro-(HL₂), 5-methyl-(HL₃), 5,6-dichloro-(HL₄), and 5,6-dimethyl-(HL₅) were synthesized by the reaction of their corresponding benzene-1,2-diamine precursors and 2-hydroxybenzaldehyde which subsequently was employed in complexation with Fe(II) to prepare complexes C1–C5, respectively. Indeed, in all complexes, the ligands were coordinated as bidentate, via the C=N nitrogen and hydroxy oxygen atom of benzimidazole moiety and phenol ring, respectively. The compounds were characterized by FTIR, UV–vis, ¹H- and ¹³C-NMR spectropscopy, ICP, and elemental analysis (C, H, and N). The purity of these compounds was determined by melting point (m.p )and TLC. The synthesized ligands and complexes were geometrically optimized by Gaussian09 software at B3LYP/TZVP level of theory and satisfactory theoretical–experimental agreement was achieved for analysis of IR data of the compounds. Catalytic behavior of the iron(II) complexes was investigated for ethylene reactivity. On activation with diethylaluminum chloride (Et₂AlCl), iron(II) complex (C4) showed the highest activity (1686 kg oligomers.mol^?1(Fe).h^?1) for ethylene oligomerization when it contains chlorine substituents and exhibits good selectivity for linear 1-butene. The steric and electronic effects of ligands were investigated in detail on the influence of their catalytic activities.     

Designing and fabrication of a novel gold nanocomposite structure: application in electrochemical sensing of bisphenol A

In this article, a highly sensitive electrochemical sensor is introduced for direct electro-oxidation of bisphenol A (BPA). The novel nanocomposite was prepared based on multi-walled carbon nanotube/thiol functionalised magnetic nanoparticles (Fe₃O₄-SH) as an immobilisation platform and gold nanoparticles (AuNPs) as an amplifying electrochemical signal. The chemisorbed AuNPs exhibited excellent electrochemical activity for the detection of BPA. Some analysing techniques such as Fourier transform infrared spectroscopy, field emission scanning electron microscopy, transmission electron microscopy and energy-dispersive x-ray diffraction exposed the formation of nanocomposite. Under optimum conditions (pH 9), the sensor showed a linear range between 0.002–240 μM, with high sensitivity (0.25 μA μM^?1) along with low detection limit (6.73 × 10^?10 M). Moreover, nanocomposites could efficiently decrease the effect of interfering agents and remarkably enhance the utility of sensor at detection of BPA in some real samples.     

Synthesis and applications of a new palladacycle as a high active catalyst in the Suzuki couplings

The reaction of biphenyl-based phosphine P(o-C₆H₄Me)Ph₂ (1) with Pd(OAc)₂ in toluene affords the air and water stable palladacycle (2) as a binuclear compound which has been characterized by multi-nuclear NMR spectroscopy and elemental analysis as a mixture of cis and trans isomers with relative intensity of 1:3, respectively. This palladacycle is a highly efficient catalyst precursor for the coupling of aryl boronic acids and aryl halides. Both activated and deactivated aryl bromides and chlorides are efficiently coupled in the presence of 2 to furnish the corresponding cross-coupled products in excellent yields, and a wide variety of functional groups are tolerated in aryl halides. This methodology has also been extended for the coupling of bromoarylphosphines and bromoarylphosphine oxides with aryl boronic acids for the generation of hindered corresponding products.     

Development of a Carbon Paste Electrode Modified with Reduced Graphene Oxide and an Imidazole Derivative for Simultaneous Determination of Biological Species of N‐acetyl‐L‐cysteine,Uric Acid and Dopamine

In this work, the modified carbon paste electrode (CPE) with an imidazole derivative 2‐(2,3 dihydroxy phenyl) 4‐methyl benzimidazole (DHPMB) and reduced graphene oxide (RGO) was used as an electrochemical sensor for electrocatalytic oxidation of N‐acetyl‐L‐cysteine (NAC). The electrocatalytic oxidation of N‐acetyl‐L‐cysteine on the modified electrode surface was then investigated, indicating a reduction in oxidative over voltage and an intensive increase in the current of analyte. The scan rate potential, the percentages of DHPMB and RGO, and the pH solution were optimized. Under the optimum conditions, some parameters such as the electron transfer coefficient (α) between electrode and modifier, and the electron transfer rate constant) k_s) in a 0.1 M phosphate buffer solution (pH=7.0) were obtained by cyclic voltammetry method. The diffusion coefficient of species (D) 3.96×10^?5 cm² s^?1 was calculated by chronoamperometeric technique and the Tafel plot was used to calculate α (0.46) for N‐ acetyl‐L‐cysteine. Also, by using differential pulse voltammetric (DPV) technique, two linear dynamic ranges of 2–18 µM and 18–1000 µM with the detection limit of 61.0 nM for N‐acetyl‐L‐cysteine (NAC) were achieved. In the co‐existence system of N‐acetyl‐L‐cysteine (NAC), uric acid (UA) and dopamine (DA), the linear response ranges for NAC, UA, and DA are 6.0–400.0 µM, 5.0–50.0 µM and 2.0–20.0 µM, respectively and the detection limits based on (C=3s_b/m) are 0.067 µM, 0.246 µM and 0.136 µM, respectively. The obtained results indicated that DHPMB/RGO/CPE is applicable to separate NAC, uric acid (UA) and dopamine (DA) oxidative peaks, simultaneously. For analytic performance, the mentioned modified electrode was used for determination of NAC in the drug samples with acceptable results, and the simultaneous determination of NAC, UA and DA oxidative peaks was investigated in the serum solutions, too.