Sharif Digital Repository

Symmetric lattice relaxation around a vacancy in diamond and its effect on many electron states of the defect have been investigated. A molecular approach is used to evaluate accurately electron-electron (e-e) interaction via a semiempirical formalism which is based on a generalized Hubbard Hamiltonian. Coupling of the defect molecule to surrounding bulk is also considered using an improved Stillinger-Weber potential for diamond. Strong dependence of the electronic energy levels to the relaxation size of the nearest neighbor (NN) atoms indicates that in order to obtain quantitative results the effect of lattice relaxation should be considered. Except for the high spin state of the defect 5A... 

Analytical studies on the effect of charge and magnetic impurities in a spin-polarized electron gas (SPEG) are carried out using a Thomas-Fermi semiclassical approximation (TFSA). The susceptibility matrix of an SPEG is calculated within the TFSA framework. Charge, spin and mixed charge-spin screening lengths are defined and calculated for the bulk metals (Fe, Co and Ni). It is found that these screening lengths do not strongly depend on temperature in metallic samples. Based on the Ruderman-Kittel-Kasuya-Yoshida (RKKY) model, the magnetic response function is then used to calculate the dependence of the exchange coupling between two ferromagnetic layers. It is seen that the exchange... 

We study the effect of quantum fluctuations by means of a transverse magnetic field (Γ) on the antiferromagnetic J1-J2 Ising model on the checkerboard lattice, the two dimensional version of the pyrochlore lattice. The zero-temperature phase diagram of the model has been obtained by employing a plaquette operator approach (POA). The plaquette operator formalism bosonizes the model, in which a single boson is associated to each eigenstate of a plaquette and the inter-plaquette interactions define an effective Hamiltonian. The excitations of a plaquette would represent an-harmonic fluctuations of the model, which lead not only to lower the excitation energy compared with a single-spin flip but... 

We study the zero-Temperature phase diagram of transverse field Ising model on the J 1-J 2 square lattice. In zero magnetic field, the model has a classical Néel phase for J 2/J 1 < 0.5 and an antiferromagnetic collinear phase for J 2/J 1 > 0.5. We incorporate harmonic fluctuations by using linear spin wave theory (LSWT) with single spin flip excitations above a magnetic order background and obtain the phase diagram of the model in this approximation. We find that harmonic quantum fluctuations of LSWT fail to lift the large degeneracy at J 2/J 1 = 0.5 and exhibit some inconsistent regions on the phase diagram. However, we show that anharmonic fluctuations of cluster operator approach (COA)... 

In this work, we study interacting electrons on a square lattice in the presence of strong Rashba spin-orbit interaction. The spin-orbit term forces the time-reversal electron states to be paired in even Cooper channels. For concreteness, we only consider the repulsive onsite Hubbard and nearest-neighbor Coulomb interactions, the so-called extended Hubbard model. To examine the superconducting instability, we obtain the effective interaction between electrons within the random phase approximation and treat the pairing instabilities driven by charge and spin fluctuations and their combined effects. We mapped out the phase diagram of the model in terms of interactions and electron fillings and... 

A new magnetic quaternary photocatalyst, K4Nb6O17/α-Fe2O3/Fe3N/g-C3N4, was synthesized via a simple one-step thermal pyrolysis process. The prepared photocatalyst was well characterized, and its photocatalytic activity was evaluated towards acetamiprid pesticide degradation, CO2 reduction reaction, and U87-MG cell eradication. The coexistence of four different crystalline structures in the prepared photocatalyst could simultaneously facilitate photoelectron transport and suppress charge recombination through their coupled heterogeneous interfaces. Because of the coexistence of various photosensitive compounds, the prepared photocatalyst showed the excellent capability to harvest the visible... 

In Fenton-like oxidation processes, the use of biochar (BC) as support material for the nanoscale zero valent iron-nickel (nZVI-Ni) bimetallic particles attained much attention to activate persulfate (PS) for TCE degradation in aqueous medium. In present work, nZVI-Ni@BC particles with nZVI-Ni to BC mass ratio of 1:5 exhibited excellent results (> 99 % ± 0.24) for TCE degradation. The physico-chemical characteristics, surface morphologies, and elemental mapping of the synthesized nZVI-Ni@BC particles investigated through SEM, EDX, TEM, XPS, XRD, BET and FTIR spectroscopy. For the nZVI-Ni@BC-persulfate system, the effects of PS concentration, initial pH, inorganic ions and natural organic... 

A new binuclear copper(ii) complex, namely [Cu2L(pz)(DMSO)], where L = 2,6-bis[(2-phenoxy)iminomethyl]-4-methylthiophenolate(3-) and pz = pyrazolate ligand, has been synthesized by a one-pot synthesis involving copper(ii) acetate monohydrate, the S-protected ligand precursor 2-(N,N-dimethylthiocarbamato)-5-methylisophthalaldehyde di-2′-hydroxy anil, (I), and pyrazole, in which a metal-promoted S-deprotection reaction occurs during the formation of the complex. This was characterized by routine physicochemical studies, single crystal X-ray diffraction and electron paramagnetic resonance (EPR) techniques. The structure analysis reveals that there are copper centres in two different... 

In this paper, the reduced master equation which is a fast simulation method of spin dependent transport in ferromagnetic single electron transistors is presented, for first time. This simulation method follows steady state master equation in which all charge states of the system are considered, whereas charge states are decreased in reduced master equation. This method is based on two degrees of electron freedom which are charge and spin. This is applied in the condition that orthodox tunneling theory is applicable to calculate the tunneling rate of electrons through barriers. The comparison between the I-V characteristics of a ferromagnetic single-electron transistor by following the... 

We study the effect of quantum fluctuations by means of a transverse magnetic field (Γ) on the highly degenerate ground state of antiferromagnetic J1−J2 Ising model on the square lattice, at the limit J2/J1=0.5. We show that harmonic quantum fluctuations based on single spin flips can not lift such degeneracy, however an-harmonic quantum fluctuations based on multi spin cluster flip excitations lift the degeneracy toward a unique ground state with string-valence bond solid (VBS) nature. A cluster operator formalism has been implemented to incorporate an-harmonic quantum fluctuations. We show that cluster-type excitations of the model lead not only to lower the excitation energy compared with... 

The performance of a quartz crystal microbalance (QCM) used as a sensor/detector relies on the performance and quality of the film coated onto the quartz crystal sensor. This study focuses on the sensor coating preparation for the detection of glycine. Cellulose nanofibrils (CNFs), natural polymers, were coated on a quartz crystal (QC) surface by a spin-coating method. The prepared CNF-coated QC was characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), cyclic voltammetry (CV), Fourier transform infrared spectrophotometry-attenuated total reflectance (FTIR-ATR), Raman spectroscopy, and water contact angle (WCA). The stable and fully covered QCs without further... 

The relationship between unpaired electron delocalization and nearest-neighbor atomic relaxations in the vacancies of diamond has been determined in order to understand the microscopic reason behind the neighboring atomic relaxation. The Density Functional Theory (DFT) cluster method is applied to calculate the single-electron wavefunction of the vacancy in different charge states. Depending on the charge and spin state of the vacancies, at outward relaxations, 84-90% of the unpaired electron densities are localized on the first neighboring atoms. The calculated spin localizations on the first neighboring atoms in the ground state of the negatively charged vacancy and in the spin quintet... 

Semiconductor-based photocatalysis is an efficient approach for degradation of organic pollutants. In this context, ZnO/g-C3N4 composite nanofibers containing carbonaceous species with different concentrations of g-C3N4 nanosheets (x = 0.25, 0.5, 1, 2, 10 wt%) noted as ZnO/carbon/(x wt%) g-C3N4 are prepared by electrospinning technique. For preparation of the composite nanofibers, bulk g-C3N4 is exfoliated to nanosheets, and then it is mixed with polyvinyl alcohol and appropriate zinc acetate content followed by electrospinning process. Thermal annealing of the as spun zinc acetate/poly(vinyl alcohol)/g-C3N4 nanosheets sample under N2 atmosphere leads to the formation of carbonaceous species... 

Pt@Bi-TiO2 photocatalysts with different Bi (0–5 wt%) and Pt (0–2 wt%) contents were prepared by a two-step sol-gel and photo-deposition technique and were used in photo-reduction of CO2. The synthesized catalysts were characterized by X-ray powder diffraction (XRD), UV–Vis diffuse reflectance spectroscopy (DRS), scanning and transmission electron microscopy (SEM and TEM), nitrogen sorption measurement (BET), Raman spectroscopy, Electron paramagnetic resonance (EPR) spectroscopy and photoluminescence spectroscopy (PL). CO2 photo-reduction results revealed that the introduction of Bi into TiO2 structure and subsequent loading of Pt on its surface significantly increased the methane yield.... 

Various compositions of maleated ethylene-propylene-rubber (EPR-g-MA) toughened polyamide 6 without and with short glass fiber, i.e. 5-20 wt.% rubber and 5-20 wt.% fiber, are prepared using an industrial twin-screw extruder at different levels of feed rate (100-250 kg/h), screw speed (200-450 rpm) and barrel temperature (230-260 °C). Trial runs designed based on the Taguchi's orthogonal arrays are subjected to tensile, impact, scanning electron microscopy (SEM) and optical microscopy tests; and the results are used to perform the analysis of variance (ANOVA). It is shown that the rubber particle size decreases significantly by increasing the rubber content for the unreinforced blend. The... 

A novel catalyst of sulfidated iron-nickel supported on biochar (S-FeNi@BC) was synthesized to activate persulfate (PS) for the removal of trichloroethylene (TCE). A number of techniques including XRD, SEM, TEM, FTIR, BET and EDS were employed to characterize S-FeNi@BC. The influence of sulfur to iron ratio (S/F) on TCE removal was investigated by batch experiments and a higher TCE removal (98.4%) was achieved at 0.22/1 ratio of S/F in the PS/S-FeNi@BC oxidation system. A dominant role in iron species conversion was noticed by the addition of sulfur in FeNi@BC system. Significant enhancement in recycling of the dissolved and surface Fe(II) was confirmed which contributed to the generation of... 

The simultaneous oxidation performance of benzene, toluene, ethylbenzene, and xylene (BTEX) by nanoscale calcium peroxide particles (nCaO2) activated with ferric ions (Fe(III)) and the mechanism of the enhancement of BTEX degradation by L-cysteine (L-cys) were investigated. The batch experimental results showed that the nCaO2/Fe(III)/L-cys process was effective in the destruction of BTEX in both ultrapure water and actual groundwater. A proper amount of L-cys could enhance BTEX degradation due to the promotion of Fe(II)/Fe(III) redox cycles by the participation of L-cys, but an excessive presence of L-cys would cause inhibition. Adding 1.0 mM L-cys to the nCaO2/Fe(III) system, the... 

This study demonstrated the prolonged benefits of polyvinyl-coated calcium peroxide (PVA@CP) in Fe(II)/nFeS mediated Fenton-like reaction. PVA@CP was prepared by a coating of PVA on calcium peroxide (CP) and synthesized nano-sized iron sulfide (nFeS) was characterized by scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HR-TEM) with energy dispersive spectroscopy (EDS) elemental mapping, X-ray diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), inductively coupled plasma optical emission spectroscopy (ICP-OES) and Fourier transmission infrared (FTIR) techniques. Trichloroethylene (TCE) degradation in various oxic environments (H2O2, CP, or... 

This study demonstrated the prolonged benefits of polyvinyl-coated calcium peroxide (PVA@CP) in Fe(II)/nFeS mediated Fenton-like reaction. PVA@CP was prepared by a coating of PVA on calcium peroxide (CP) and synthesized nano-sized iron sulfide (nFeS) was characterized by scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HR-TEM) with energy dispersive spectroscopy (EDS) elemental mapping, X-ray diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), inductively coupled plasma optical emission spectroscopy (ICP-OES) and Fourier transmission infrared (FTIR) techniques. Trichloroethylene (TCE) degradation in various oxic environments (H2O2, CP, or... 

In this research, the potential of bismuth chromate (BCO), a new bismuth-based semiconductor belongs to the family of Bi2XO6 (X = Mo, W, or Cr), was introduced by a novel 1D/2D structure consist of BCO nanobelts and N2-freezed ultra-wrinkled graphitic carbon nitride (N–CN) nanosheets. To enhance intimate contact between BCO and N–CN (BCO/N–CN composite), surface oxygen vacancy (VO) was created as an efficient electron transfer highway using a simple alkaline-treatment-assisted method. Various characterization techniques, including XRD, FT-IR, EPR, FE-SEM, TEM, BET, DRS, PL, EIS, and photocurrent transient analyses were conducted to elucidate the physicochemical aspects of catalysts. The...