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.
The proton momentum distributions (PMD) and the elastic
electron scattering form factors F(q) of the ground state for some
even mass nuclei in the 2p-1f shell for 70Ge, 72Ge, 74Ge and 76Ge are
calculated by using the Coherent Density Fluctuation Model (CDFM)
and expressed in terms of the fluctuation function (weight function)
|F(x)|2. The fluctuation function has been related to the charge
density distribution (CDD) of the nuclei and determined from the
theory and experiment. The property of the long-tail behavior at high
momentum region of the proton momentum distribution has been
obtained by both the theoretical and experimental fluctuation
functions. The calculated form factors F (q) of all nuclei under s
The phenomenon of spatial variation in the economic, social and urban development levels is considered prevalent in most of the economic and social systems,this relates to the concentration of most of those activities in certain regions and because of their rarity in other regions , that led to the emergence of the problem of the sharp contrast between the most developed areas and least developed areas within the same region or within the regions of the same country,
Reduction of this variables , in addition to the development of areas through following up and relying on an effective regional development enabling to reduce unemployment as well as to stop the migration of the unplanned for population,
And the ideal use of available
The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11. The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energ
... Show MoreThis study examines the impact of adopting International Financial Reporting Standards (IFRS) on the value of economic units. Given the global push toward standardization of financial reporting to enhance financial statement transparency, comparability, and reliability, this research seeks to understand the implications of these standards for economic valuation within a region characterized by its unique economic and regulatory challenges. A questionnaire was distributed to 86 Iraqi academics specializing in economics, accounting, and finance to collect their views on the impact of adopting international financial reporting standards. Through careful statistical analysis, the study concluded that applying international financial reporting s
... Show MoreThis study concerns a new type of heat exchangers, which is that of shell-and-double concentric tube heat exchangers. The case studies include both design calculations and performance calculations.
The new heat exchanger design was conducted according to Kern method. The volumetric flow rates were 3.6 m3/h and 7.63 m3/h for the hot oil and water respectively. The experimental parameters studied were: temperature, flow rate of hot oil, flow rate of cold water and pressure drop.
A comparison was made for the theoretical and experimental results and it was found that the percentage error for the hot oil outlet temperature was (- 1.6%). The percentage
... Show MoreThe presence of antibiotic residues such as ciprofloxacin (CIPR) in an aqueous environment is dangerous when their concentrations exceed the allowable. Therefore, eliminating these residues from the wastewater becomes an essential issue to prevent their harm. In this work, the potential of efficient adsorption of ciprofloxacin antibiotics was studied using eco-friendly ZSM-5 nanocrystals‑carbon composite (NZC). An inexpensive effective natural binder made of the sucrose-citric acid mixture was used for preparing NZC. The characterization methods revealed the successful preparation of NZC with a favorable surface area of 103.739 m2/g, and unique morphology and functional groups. Investigating the ability of NZC for adsorbing CIPR antibioti
... Show MoreShell-and-double concentric tube heat exchanger is one of the new designs that enhance the heat transfer process. Entransy dissipation is a recent development that incorporates thermodynamics in the design and optimization of heat exchangers. In this paper the concept of entransy dissipation is related to the shell-and-double concentric tube heat exchanger for the first time, where the experiments were conducted using hot oil with temperature of 80, 100 and 120°C, flow rate of cold water was 0.667, 1, and 1.334 kg/m3 respectively and the temperature of inlet cold water was 20°C. The entransy dissipation rate due to heat transfer and to fluid friction or pressure drop was studied.
A polycrystalline CdSe thin films doped with (5wt%) of Cu was fabricated using vacuum evaporation technique in the substrate temperature range(Ts=RT-250)oC on glass substrates of the thickness(0.8?m). The structure of these films are determined by X-ray diffraction (XRD). The X-ray diffraction studies shows that the structure is polycrystalline with hexagonal structure, and there are strong peaks at the direction (200) at (Ts=RT-150) oC, while at higher substrate temperature(Ts=150-250) oC the structure is single crystal. The optical properties as a function of Ts were studied. The absorption, transmission, and reflection has been studied, The optical energy gap (Eg)increases with increase of substrate temperature from (1.65
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