Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .
The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d) basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu
... Show MoreThe purpose of the current work was to evaluate the effect of Radiation of Gamma on the superconducting characteristics of the compound PbBr2Ca1.9Sb0.1Cu3O8+δ utilizing a 137Cs source at doses of 10, 15, and 20MRad. Solid state reaction technology was used to prepare the samples. Before and after irradiation, X-ray diffraction (XRD) and superconductor properties were examined. Results indicated that the tetragonal structure of our chemical corresponds to the Pb-1223 phase with an increase in the ratio c/a as a result of gamma irradiation. (Tc (onset) ) and on set temperature Tc (offset)) were also dropping from 113 to the 85.6 K and 129.5 to 97 K, respectively, for a transition temperatu
The A2?u-X1?g+ emission band system of 7LiH1 molecule has been calculated for Lambda doubling. The relation between wave number ?p , ?Q , ?R conducted the energies of the state of rotation F (J), and (J + 1) with rotational quantum number J, respectively, of 7LiH1 molecule for statehood A2?u using the rotation, fixed vibrational states of both the ground and raised crossovers vibrational against ???= 0 to V ' = 0-4using rotational levels J = 0 to J = 20 have found.
Soil water use and water storage vary by vegetative management practices, and these practices affect land productivity and hydrologic processes. This study investigated the effects of agroforestry buffers (AB), grass buffers (GB), and biofuel crops (BC), relative to row crops (RC) on soil water use for a claypan soil in northern Missouri, USA. The experiment located at the Greenley Memorial Research Center included RC, AB, GB, and BC established in 1991, 1997, 1997, and 2012, respectively. Soil water reflectometer sensors installed at 5‐, 10‐, 20‐, and 40‐cm depths monitored soil water from April to November in 2017 and 2018. Results showed significant differences in weekly volumetric water content (VWC) among treatments for all fou
... Show MorePolyaniline films were successfully synthesized in this study using an oxidative polymerization method at temperatures ranging from 0 to 4 ° C. Polyaniline films were deposited using a single step of chemical oxidative polymerization rather than electrochemical polymerization. The polyaniline was examined using FTIR, XRD, SEM, AFM, and Four Point Probe. This result demonstrates that polyaniline synthesized using this method has a uniform morphology, small size (17 to 40) nm, high crystallinity, and high conductivity (9.42 s/cm).
BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS)
... Show MoreBackground: Failure of resin bases were a major disadvantage recorded in the constructed dentures. Reinforcements of the repair joint with nano fillers represent an attempt to enhance the strength and durability. The purpose of the research was to estimate the influence of nano fillers reinforcement with (ZrO2 and Al2O3) on impact and transverse strength of denture bases repaired with either cold or hot processing acrylic resin. Materials and methods: A hundred and forty (140) samples were processed with hot cured resin and organized in subgroups depending on the repair materials and condition (without repair (control), repair with hot cure, cold cure, hot and cold cure reinforced with either (5% Zr2O or 0.5% Al2O3). The samples in these
... Show MoreThe traction property is one of the important mechanical properties, especially the rotary parts which are subjected to constant and variable loads There are many methods used to improve this property, and the shoot peening by metal balls is considered the most critical one. the study focuses on this characteristic of steel CK35 used in many engineering applications as the rotating shafts and railway This study shows that the fatigue strength is improved by14% after shoot peening with metal balls. The study includs the rehabilitation of damaged samples as a result of fatigue corrosion. The standard solution adopted was 36% MgCl2 with a 30 days immersion period. These samples has been improved by 6% after it decreased by18% d
... Show More