Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
Here we determined the structure of a cold active family IV esterase (EstN7) cloned
In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
ABSTRACT
The research aims to know the reality of a two examined variables at the organization studied identifying the relationship between managerial processes reengineering and organizational citizenship behavior. The research applied on the Electronic Manufacturing Company encompassing a sample of managers and employees consisted of (100) individuals. A questionnaire is the main instrument for data gathering, which has been included (45) questions as well as personal interviews to support the questionnaire's questions and to achieve greater realism for collecting information.
Answers were analyzed to reach the final results through the use of a number of statistical methods via
... Show MorePorous silicon was prepared by using electrochemical etching process. The structure, electrical, and photoelectrical properties had been performed. Scanning Electron Microscope (SEM) observations of porous silicon layers were obtained before and after rapid thermal oxidation process. The rapid thermal oxidation process did not modify the morphology of porous layers. The unique observation was the pore size decreased after oxidation; pore number and shape were conserved. The wall size which separated between pore was increased after oxidation and that effected on charge transport mechanism of PS
Dam and powerhouse operation sustainability is a major concern from the hydraulic engineering perspective. Powerhouse operation is one of the main sources of vibrations in the dam structure and hydropower plant; thus, the evaluation of turbine performance at different water pressures is important for determining the sustainability of the dam body. Draft tube turbines run under high pressure and suffer from connection problems, such as vibrations and pressure fluctuation. Reducing the pressure fluctuation and minimizing the principal stress caused by undesired components of water in the draft tube turbine are ongoing problems that must be resolved. Here, we conducted a comprehensive review of studies performed on dams, powerhouses, a
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