The structural, electronic and optical properties of (AlSb)m/(GaSb)n (m-n: 1-1, 2-2, 1-3 and 3-1) superlattices are investigated within the density functional theory (DFT) by using the last version of the first principles full potential linear muffin tin orbital method (FP-LMTO) as implemented in LmtART 7.0 code. The exchange and correlation potential is treated by the local density approximation (LDA) for the total energy calculations. Our calculations of the band structure show that the superlattices (n ≠ 1) have a direct band gap Γ-Γ. The optical constants, including the dielectric function ∈ (w), the refractive index n(w) and the reflectivity R(w) are calculated and discussed.
A series of borate glasses with the composition x(SrO) · (50 – x)V2O5 ·0.5(B2O3) where x = 0, 0.1, 0.2, 0.3 and 0.4 were prepared by melt-quenching technique. The non-crystalline nature of the glasses has been established by XRD studies. Room temperature density and DC electrical conductivity of the samples were investigated in the temperature range of 300 K to 443 K. The molar volume and oxygen packing density (OPD) were estimated. The results show that the density, molar volume and OPD decrease with the increasing of SrO mole fraction. The DC electrical conductivity data has been analyzed in the light of Mott’s small polaron hopping (SPH) model and the activation energies were estimated. The conductivity was observed to rapidly fall and activation energy was found to increase when SrO was incorporated into the glass network. This may indicate that Sr+ ions have not contributed to the total conductivity and the observed conductivity may be of polaronic type only, which is due to the hopping of electrons between multivalent states of vanadium. Various small polaron hopping parameters such as small polaron radius, rp, effective dielectric constant, ∈p, polaron band width, J, optical phonon frequency, νo, small polaron coupling constant, γp, density of states at Fermi level, N(EF) were estimated and discussed.
Copper (Cu) and nickel (Ni) nanoparticles have been grown simultaneously on glass and silicon substrates by RF sputtering method to form three Cu/Ni nanocomposites at different deposition times. The existence of Cu and Ni peaks in the X-ray diffraction (XRD) profiles confirms the crystalline structure of samples with Cu and Ni atomic content which have also been characterized by Rutherford backscattering (RBS) method. Moreover, the structural and morphological properties of the prepared nanocomposites have been compared with respect to their morphologies by means of atomic force microscopy (AFM) analysis. In order to compare the surface roughness over different spatial frequency ranges and evaluate surface quality, power spectral density (PSD) of each sample has been extracted from AFM data and also, the experimental and theoretical results have been compared. The fractal nature of these nanocomposites has been finally discussed.
Nickel-cobalt ferrite spinels are ferrimagnetic ceramic materials that possess a great potential for application in highdensity magnetic media, recording, color imaging, ferrofluids, and high-frequency devices. A change of their structure from micro- to nano- improves their properties drastically, therefore many methods have been investigated to fabricate nanopowder of these spinels. Gel combustion method is one of them. In this research, Ni0.5Co0.5Fe2O4 nanoparticles were fabricated via gel combustion method using metallic nitrates as an oxidant and citric acid, glycine and urea as fuels and the effects of fuel type on the reaction behavior, structure and morphology of Ni0.5Co0.5Fe2O4 nanoparticles were investigated. The reaction behavior was studied by thermal analysis method (TGA-DTA), crystallite size of powders was characterized by X-ray diffraction (XRD) and their morphology was studied by FE-SEM. The results revealed that the reaction was initiated in urea, glycine and citric at 219 °C, 197 °C, 212 °C, respectively. Samples fabricated from glycine and citric acid had a pure spinel structure but the others fabricated with urea fuel had iron oxide impurity. The crystallite size of nickel cobalt ferrite nanoparticles was in the range of 58 nm to 64 nm and the nanoparticles were agglomerated.
Nanoparticles of Li2MnO3 were fabricated by sol-gel method using precursors of lithium acetate and manganese acetate, and citric acid as chelating agent in the stoichiometric ratio. TGA/DTA measurements of the sample in the regions of 30 °C to 176 °C, 176 °C to 422 °C and 422 °C to 462 °C were taken to identify the decomposition temperature and weight loss. The XRD analysis of the sample indicates that the synthesized material is monoclinic crystalline in nature and the calculated lattice parameters are 4.928 Å (a), 8.533 Å (b), and 9.604 Å (c). The surface morphology, particle size and elemental analysis of the samples were observed using SEM and EDAX techniques and the results confirmed the agglomeration of nanoparticles and, as expected, Li2MnO3 composition. Half cells of Li2MnO3 were assembled and tested at C/10 rate and the maximum capacity of 27 mAh/g was obtained. Charging and discharging processes that occurred at 3 V and 4 V were clearly observed from the cyclic voltammetric experiments. Stability of the electrodes was confirmed by the perfect reversibility of the anodic and cathodic peak positions observed in the cyclic voltammogram of the sample. The Li2MnO3 nanoparticles exhibit excellent properties and they are suitable for cathode materials in lithium ion batteries.
Single crystals of L-Valinium Picrate (LVP), 0.1 mol% Ni2+ doped L-Valinium Picrate, and 0.2 mol% Ni2+ doped L-Valinium Picrate were grown by low temperature solution growth method, especially by solvent evaporation technique at ambient temperature. Function groups and modes of vibration were identified by FT-IR studies. The grown crystals belong to monoclinic system which has been revealed by powder XRD. The estimated band gaps were found to be 3.86 eV for LVP, 3.72 eV for 0.1 mol% Ni2+ doped LVP, and 3.70 eV for 0.2 mol% Ni2+ doped LVP crystals, respectively. The PL excitation wavelength of the grown materials is 370 nm. All the elements (C, N, O, Ni, and Cl) as per molecular formula were present in the EDAX spectrum of the grown materials. The 0.2 mol% Ni2+ ion doped LVP materials had higher thermal stability (208 °C) than LVP and 0.1 mol% Ni2+ doped LVP.
Biphenyl-4,4′-dicarboxylic acid (H2BDA) was used as an organic linker to synthesize bismuth and lead based organic frameworks (1 and 2). The structural/morphological studies of these metal organic frameworks (MOFs) were done using UV-Vis, Fourier transform infrared spectroscopy (FT-IR), 1H NMR, energy dispersive spectroscopy (EDXS), scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and powder X-ray diffraction method. Surface area as determined by Brunauer-Emmett-Teller (BET) studies revealed better N2 gas adsorption for MOF (1) compared to MOF (2). Both these MOFs exhibited good luminescence activity which was attributed to ligand-to-metal charge transfer transitions (LMCT).
In this study, Ca4−xLa2+xTi5−xBxO17 (B = Al, Ga; x = 0, 1) ceramics were processed via a mixed oxide solid state sintering route and characterized using XRD, SEM, EDS and Vector Network Analyzer. Phase analysis of the samples showed single phase formation for the sample x = 0 while secondary phases formed for Ca4−xLa2+xTi5−xBxO17 (B = Al, Ga; x = 1) ceramics. Ca4La2Ti5O17 exhibited ∈r = 74, Q×fo = 14,116 GHz and τf = 157 ppm/°C. The substitution of Ga or Al for Ti at the B-site of Ca4La2Ti5O17 ceramics significantly improved the microwave dielectric properties i.e. Ca3La3Ti4GaO17 and Ca3La3Ti4AlO17 have ∈r = 44, Q×fo = 16,128 GHz and τf = 7.3 ppm/°C and ∈r = 46, Q×fo = 13,754 GHz and τf = −2 ppm/°C, respectively. The microwave dielectric properties of these materials are suitable for high frequency microwave applications.
Geometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold and Ag-doped bimetallic clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu5, and are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.
Amorphous lead metaborate (Pb(BO2)2 H2O) nanostructures were synthesized by a simpl and cost-effective synthesis method which is based on precipitation of lead ions using boric acid/sodium hydroxide buffer (pH 9.2) in the presence of polyethylene glycol (PEG). Scanning electron microscopy images showed that the average particle size is 30±9 nm and the particle shape is mostly spherical. The chemical formulation of Pb(BO2)2 H2O was confirmed by infrared spectroscopy, inductively coupled plasma and thermal gravimetric analysis (TGA). The percentage of PEG molecules on the particle surface equal to 2.5 % was determined by TGA. Optical reflectance measurement was performed by UV-Vis spectroscopy. Based on the Kubelka-Munk function, it was calculated that the Pb(BO2)2 H2O nanostructures have a direct band gap of 4.6 eV.