Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have stronger directional bonds that in their bulk structure. The surface states are found to be mostly non-degenerated because of the effect of surface discontinuity and the existence of oxygen atoms. Valence and conduction bands are found to be wider on the surface due to the splitting of energy levels due to the existence of oxygen atoms. The present method can be used to investigate the electronic structure of bulk, surface and nanocrystals.
Newly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3
... Show MoreAbstract: Tin oxide thin films were deposited by direct current (DC) reactive sputtering at gas pressures of 0.015 mbar – 0.15 mbar. The crystalline structure and surface morphology of the prepared SnO2 films were introduced by X-ray diffraction (XRD) and atomic force microscopy (AFM). These films showed preferred orientation in the (110) plane. Due to AFM micrographs, the grain size increased non-uniformly as the working gas pressure increased.
The present study aimed to investigate the morphological description and histological structure of Gallbladder in the adult local chicken bird. The morphological description and histological structure of the Gallbladder in the local chicken Gallus gallus domesticus found in the form of a cystic, spindle or pear-shaped, dark green color, located within the visceral abdominal side of the right lobe of the liver, histologically it was found that its wall consisted of three tunicae. The first tunica is mucosa which consists of an epithelial lining layer and lamina propria layer, while the muscularis mucosa was missing. The second tunica is musclaris, which is composed of smooth circularly arranged muscle fibers, and the third tunica is serosa o
... Show MoreA genetic algorithm model coupled with artificial neural network model was developed to find the optimal values of upstream, downstream cutoff lengths, length of floor and length of downstream protection required for a hydraulic structure. These were obtained for a given maximum difference head, depth of impervious layer and degree of anisotropy. The objective function to be minimized was the cost function with relative cost coefficients for the different dimensions obtained. Constraints used were those that satisfy a factor of safety of 2 against uplift pressure failure and 3 against piping failure.
Different cases reaching 1200 were modeled and analyzed using geo-studio modeling, with different values of input variables. The soil wa
This research aims to focus on the reality of the imbalance of the balance of trade structure in order to improve it and determine the size of the imbalance as a result of dependence on one commodity, namely crude oil in the structure of exports versus the diversity of the structure of imports of various goods and goods.
In order to achieve that goal, a deductive approach was adopted, which included a shift from general theory data to special applications.
We have reached through the research to a number of conclusions, most notably the effectiveness of public spending in correcting the imbalance of the balance of trade structure during the study pe
... Show MoreExperimental measurements were done for characterizing current-voltage and power-voltage of two types of photovoltaic (PV) solar modules; monocrystalline silicon (mc-Si) and copper indium gallium di-selenide (CIGS). The conversion efficiency depends on many factors, such as irradiation and temperature. The assembling measures as a rule cause contrast in electrical boundaries, even in cells of a similar kind. Additionally, if the misfortunes because of cell associations in a module are considered, it is hard to track down two indistinguishable photovoltaic modules. This way, just the I-V, and P-V bends' trial estimation permit knowing the electrical boundaries of a photovoltaic gadget with accuracy. This measure
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