Sharif Digital Repository

The crystal and electronic structures of normal phase of Ba1-xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal-metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the... 

A five-coordinated Fe(III) complex with the distorted trigonal bipyramidal configuration was synthesized by reactions of FeCl36H2O and 2-(2′-hydroxyphenyl)oxazoline (Hphox) as a bidentate ON donor oxazoline ligand. Complex [Fe(phox)2Cl] was fully characterized, including by single-crystal X-ray structure analysis. DFT calculations were accompanied with experimental results in order to obtain a deeper insight into the electronic structure and vibrational normal modes of complex. Oxidation of sulfides to sulfoxides in one-step was conducted by this complex as catalyst using urea hydrogen peroxide (UHP) in mixture of CH2Cl 2/CH3OH (1:1) under air at room temperature. The results show that using... 

CuMS2 (M=A1, In, Fe) ternary compounds were synthesized via the facile polyol method in autoclave. Depending on the functional groups of solvent and surfactant, the structure of the nanocrystals can be controlled in the form of wurtzite or chalcopyrite. The chalcopyrite structure was obtained when the precursors solved in the mixture of diethylene glycol, polyethylene glycol 600 and ammonium hydroxide. When the solvent was replaced by ethylene diamine, the wurtzite was obtained along with chalcopyrite (polytypism). The products were characterized by X-Ray Diffraction (XRD) for analysis of structural properties, Transmission Electron Microscopy (TEM) for studying morphological... 

Electrical properties and electronic structure of Bi1-xCa xFe1-yMnyO3-δ grown by pulsed-laser deposition on BaTiO3/SiO2/Si substrate were investigated. Results showed that Ca has drastic effect on symmetry of crystal and electrical poperties of BiFeO3. On the other hand, Mn revealed to have more radical effect on optical properties and energy gap of the compound. XPS results represented that although Ca tend to decrease Fe valence state, Mn tends to stabilize it at 3+ (at least in this concentrations). UV-visible study yielded bandgap of 2.51-2.81 eV (at 300 K) for different concentrations of Ca and Mn. UV-visible spectra also revealed sub-bandgap defect transitions at 2.2 and 2.4 eV.... 

In this study, electrolytic plasma processing (EPP) was employed for surface nitrocarburizing of AISI 1020 steel in a urea electrolyte, where the substrate samples were connected cathodically to a high-voltage DC current power supply. The structural, mechanical, wear and corrosion properties of the samples treated for 3-5 min were investigated. The results show that the surface layers formed on the samples by this treatment at 220 V have a ferritic nitrocarburizing characteristic which consists of a compound layer and diffusion zone. The surface layers of the treated samples at 240 V consisted of a compound layer, martensitic layer and diffusion zone, respectively, which is a marker of... 

Nanocrystalline TiO 2-Fe 2O 3 thin films and powders were prepared by a straightforward aqueous particulate sol-gel route at the low temperature of 300 °C. Titanium(IV) isopropoxide and iron(III) chloride were used as precursors, and hydroxypropyl cellulose was used as a polymeric fugitive agent in order to increase the specific surface area. X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) revealed that the powder crystallised at the low temperature of 300 °C, containing anatase-TiO 2 and hematite-Fe 2O 3 phases. Furthermore, it was found that Fe 2O 3 retarded the anatase-to-rutile transformation up to 500 °C. The activation energies for crystallite growth of TiO 2... 

The synthesis of a new drug delivery system based on hybrid nanomaterials containing a β-CD core and hyperbranched PG is described. Conjugating PG branches onto β-CD not only increases its water solubility but also affects its host/guest properties deeply. It can form molecular inclusion complexes with small hydrophobic guest molecules such as ferrocene or FITC with reasonable release. In addition, the achievable payloads are significantly higher as for carriers such as hyperbranched PGs. Short-term in vitro cytotoxicity and hemocompatibility tests on L929 cell lines show that the hybrid nanomaterial is highly biocompatible. Due to their outstanding properties, β-CD-g-PG hybrid nanomaterials... 

A spent processing catalyst from an Iranian oil refinery was initially characterized physically and chemically. Acidithiobacillus ferrooxidans and Acidithiobacillus thiooxidans were used to mobilize Al, Co, Mo and Ni from the spent catalysts under optimized conditions in batch cultures. The characteristics of the bioleach solution (pH, Eh, cell concentration and Fe(II)/Fe(III) concentration) were determined along with the concentration of metal values extracted from the catalyst. The results showed that after bioleaching using A. ferrooxidans in the presence of ferrous sulfate, maximum extractions of 63% Al, 96% Co, 84% Mo and 99% Ni were achieved after 30 days at pH 1.8-2.0. However, the... 

Four derivatives of hyaluronic acid (HA) bearing thiol (HA-SH), hydrazide (HA-hy), 2-dithiopyridyl (HA-SSPy), and aldehyde groups (HA-al) respectively were synthesized. Thiol and 2-dithiopyridyl as well as hydrazide and aldehyde make up two chemically orthogonal pairs of chemo-selective functionalities that allow in situ formation of interpenetrating (IPN) disulfide and hydrazone networks simultaneously upon the mixing of the above derivatives at once. The formation of IPN was demonstrated by comparing it with the formulations of the same total HA concentration but lacking one of the reactive components. The hydrogel composed of all four components was characterized by a larger elastic... 

An aluminum-magnesium alloy was friction-stir processed in the presence of TiO2 nanoparticles which were pre-placed in a groove on the surface to produce a composite. Field emission-scanning and transmission electron microscopy studies show that solid state chemical reactions occur between the Al-Mg matrix and the ceramic particles upon the severe plastic deformation process. The microstructure of the aluminum alloy consists of a coarse grain structure, large complex (Fe,Mn,Cr)3SiAl12 particles, and small Mg2Si precipitates. After friction stir processing, a deformed grain structure containing rod-like Al-Fe-Mn-Si precipitates is attained, along... 

In-situ aluminum matrix composites were fabricated by 1-3 passes of friction stir process (FSP) using iron (Fe) particles with initial size of 10. μm. Although the initial reinforcing particles were relatively large in size and also agglomerated particles were formed in the obtained composites, all of the processed specimens fractured from the base metal during transverse tensile test. Longitudinal tensile tests revealed that the ultimate tensile strength (UTS) of the composites was up to 43% higher than that of the base metal; however, the strain to fracture of the composites reached to about 0.2. Al-Fe intermetallic compounds (IMCs) formed at the interface of the aluminum matrix and Fe... 

Density functional theory generalized gradient approximation has been used to calculate the electronic and structural properties of BaFe2As2 compound up to 56 GPa by using Quantum Espresso code. Structural properties like bulk modulus, Fe-As bond length, and As-Fe-As bond angles have been investigated by pressure especially near the tetragonal to collapsed tetragonal (T-cT) structural phase transition. This study shows considerable changes of these parameters in the cT phase, which happens near our calculated critical pressure, Pc = 24 ± 2 GPa. Electronic band structure and its orbital-resolved, total and partial density of states and Fermi surfaces have been... 

The equilibrium crystal structure and electronic structure of BaFe2-x Cox As2 (x = 0,1, 2) superconductor have been investigated by using the pseudopotential Quantum Espresso code based on the ab initio density functional theory in the generalized gradient approximation. The equilibrium crystal structure for x = 1.0 has been determined by considering five different Fe/Co configurations. This study shows that the spin calculation is essential to obtain the experimental values at x = 0.0. The total and partial density of states, band structure, and Fermi surfaces of the three compounds has been calculated. Density of states calculation indicates the important... 

We substitute indium present in the CuInS2 ternary compound by iron and zinc using a facile one-pot synthesis method. The quaternary compound of CuIn1-xMxS2 (M = Fe and Zn) was synthesized by dissolving CuCl, InCl3, FeCl3, Zn(ac)2 and SC(NH2)2 as precursors in 1-octadecene, oleylamine and oleic acid as non-coordinating, coordinating and capping agent solvents, respectively. Oleic acid, oleylamine and thiourea were used respectively as a hard Lewis base, borderline Lewis base (in comparison with oleic acid) and soft Lewis base to form appropriate complexes. The complex formation, structure, and... 

Magnetite nanoparticles with a size distribution of 15-21 nm were synthesized and decorated onto surface of graphene oxide by ultrasound assisted precipitation. Size and size distribution of the obtained M-GO hybrid were appreciably finer than the hybrids prepared by stirring method. M-GO is a superparamagnetic material with saturation magnetization of 31 emu g-1. The Langevin equation was successfully applied for estimation of size of Fe3O4 nanoparticles in M-GO hybrid, with maximum error of 17.5%. The study put forward a formation mechanism for M-GO, based on instrumental analyses. Adsorption isotherms of Sr2+ and Co2+ ions, which were fitted by Langmuir monolayer... 

A molybdenum complex, [MoO2Cl2(DMSO)2], was immobilized on amino propyl and Schiff base modified magnetic Fe3O4@SiO2 nanoparticles by covalent linkage. The resulting nanoparticles were used as efficient and recyclable catalysts for the selective oxidation of sulfides to sulfoxides using urea hydrogen peroxide as the oxidant. The complete characterization of catalysts was carried out by means of thermogravimetric analysis (TGA), scanning electron microscopy (SEM), transmission electron microscopy (TEM), vibrating sample magnetometry (VSM), X-ray photoelectron spectroscopy (XPS), elemental analysis, FT-IR and Raman microprobe... 

Microstructures and hardness of aluminum alloy ductile iron were investigated by SEM, XRD, EPMA and hardness measurement techniques. The results show, increasing the Al-alloying element leads to decrease of free ferrite and carbide, as well as increase in the pearlite volume fraction. It is also has been found that in the higher values of Al, about 85% of the matrix would be pearlite. It is indicated that an increase in the aluminum content also leads to a decrease in the spacing between pearlite layers. XRD results show, in the presence of Al, intermetallic compounds such as Al6Fe, AlFe3C0.5, Fe3Al and FeAl were produced. Furthermore the hardness measurements illustrate that by increasing... 

The potential for using Thermophotovoltaic (1TPV) generators as an alternative for recovering energy losses in steel production industry is assessed. A mathematical model for the assessment of the performance of TPV application in the iron and steel industry has been developed. In order to support the mathematical model, a sample TPV apparatus in laboratory scale based on an IR emitter has been designed and assembled. The key modeling parameters of TPV generator include: the open circuit voltage, the short circuit current density and fill factor of the TPV cell. These parameters have been considered in the model as functions of several variables such as: the emitter (hot steel slab)... 

The reaction of Fe(acac)3 and 2-(2′-hydroxyphenyl)oxazoline (Hphox) as a bidentate O,N donor ligand afforded a six-coordinated iron(III) complex [Fe(phox)2(acac)] with distorted octahedral configuration. The complex was isolated as an air-stable crystalline solid and characterized by elemental analysis, FTIR, solution electrical conductivity, and by single-crystal X-ray structure analysis. The structure, electronic properties, and vibrational normal modes of the complex were investigated by DFT. The use of this complex as a catalyst for the oxidation of sulfides to their corresponding sulfoxides using urea hydrogen peroxide as the primary oxidant was investigated. The catalyst shows very... 

A novel and cost effective method of bio-separation developed recently is magnetic separation technology. In this study, super paramagnetic Fe3O4 nanoparticles are used for separation of bovine serum albumin (BSA) protein from plasma/serum samples at optimized conditions. The synthesis of chitosan hydrogel networks by two variant approaches that involve (1) crosslinking of chitosan with formaldehyde and (2) formation of carboxy methyl chitosan mediated complex, was investigated and the percent of gelation, swelling ratio and equilibrium water content were calculated. The results revealed the formation of better quality hydrogel from the first approach. In step 1, to quantify the BSA...