III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Results show that the lattice constant increases with the increasing in the arsenide concentration in the alloy. The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these concentrations have been reported.
PbxCd1-xSe compound with different Pb percentage (i.e. X=0,
0.025, 0.050, 0.075, and 0.1) were prepared successfully. Thin films
were deposited by thermal evaporation on glass substrates at film
thickness (126) nm. The optical measurements indicated that
PbxCd1-xSe films have direct optical energy gap. The value of the
energy gap decreases with the increase of Pb content from 1.78 eV to
1.49 eV.
B3LYP/6-31G, DFT method was applied to hypothetical study the design of six carbon nanotube materials based on [8]circulene, through the use of cyclic polymerization of two and three molecules of [8]circulene. Optimized structures of [8]circulene have saddle-shaped. Design of six carbon nanotubes reactions were done by thermodynamically calculating (Δ S, Δ G and Δ H) and the stability of these hypothetical nanotubes depending on the value of HOMO energy level. Nanotubes obtained have the most efficient gap energy, making them potentially useful for solar cell applications.
This study was conducted in the poultry field of Al-Mustansiriya University/ Baghdad, to show the effect of adding different levels 0, 1, 5 and 10% of the fenugreek seeds in the rations containing many contaminated microbes on the productive performance of broilers. 150-day-old rose meat was used with a 41 average weight (gm), were randomly allocated to 4 treatments with 3 replicates, and for each treatment 15 chicks per repetition: 0, 1, 5, and 10% (T0-T3), respectively. The results of this study showed that fenugreek seeds contain good amounts of protein, fat, ash and carbohydrates, which are 24.92, 8.82, 3.08 and 54.28 respectively. Fenugreek seeds also have high levels of tannins, coumarins and flavones, followed by saponins,
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
Nanocrystalline copper sulphide (Cu2-xS) powders were synthesized by chemical precipitation from their aqueous solutions composed of different molar ratio of copper sulfate dehydrate (CuSO4.5H2O) and thiorea (NH2)2CS as source of Cu+2, S-2 ions respectively, and sodium ethylene diamine tetra acetic acid dehydrate (EDTA) as a complex agent. The compositions, morphological and structural properties of the nanopowders were characterized by energy dispersive spectroscopy (EDS), scanning electron microscope (SEM), and X-ray diffraction (XRD), respectively. The compositional results showed that the copper content was high and the Sulfur content was low for both CuS and Cu2S nanopowders. SEM images shows that all products consist of aggregate o
... Show MoreThe plant Zizyphus spina-christa grows wildly in the middle and southern of Iraq locally named Nabag. In this study the antibacterial activity of several different plant extract (alcoholic hot and cold extract 80%, aqueous hot and cold extract) was tested against some gram negative bacteria that related to Enterobacteriacea as follow; Pseudomonas aeruginosa, Escherchia coli Proteus mirabilis, Serratia mercesence,. Aeromonas sp, Klebsiella pneumoniae ,Shigella sp, Salmonella enteritidis (134), S. typhi(97), S. typhimurium (300) , S. typhi, . The results showed that efficient method of extract was alcoholic hot extract from other extract methods that are used in this study. The detection of active compound in crude extracts of the leaves show
... Show MoreThe new Schiff base (L) “4‐[(2,4‐dimethoxy‐benzylidene)‐amino]‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐pyrazol‐3‐one” was synthesized from 2,4‐dimethoxy‐benzaldehyde and 4‐amino‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydropyrazol‐3‐one, and the geometry of Schiff base was characterized and determined by proton nuclear magnetic resonance (1H‐NMR), mass, Fourier transform infrared (FT‐IR), and ultraviolet‐visible (UV‐vis) spectroscopy. Schiff complexes of Ni(II), Pd(II), Pt(IV), Zn(II), Cd(II), and Mg(II) have been prepared by reaction of ion metals with as‐prepared Schiff base. The results showed that synthesized complexes offered 1:2 m
The aim of this study is to determine the organic and inorganic components of bile and gallstones in Iraqi patients. Forty seven patients were included in this study with mean age (53+7) years and BMI (30.82+4.18) Kg/m2. Bile was classified according to its corresponding stones into: Bile of Mixed stones and Bile of pigment stones. IR spectra were studied for both types of stones and their bile in addition to biochemical analysis for organic and inorganic components. The organic components include: (cholesterol, bilirubin, bile salts, and phospholipids), while inorganic components include salts of: (calcium, phosphorus, iron, cupper and magnesium). The results reveal to there was significant low levels (p<0.005) of bile salts and phospholi
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
... Show MoreThe inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
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