Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.
Nanoferrite materials have been synthesized by sol-gel auto combustion method. The effect of doping different percentages of Y2O3 (0.34 µm) on the physical and mechanical properties of selected mixed ferrite [(Li2.5Fe0.5) 0.9(Co4Fe2O4) 0.1] by adding 10% Cobalt ferrite was studied. Physical properties (i.e. .density, porosity and water absorption) were affected by the doping, where the density increased about 32% at 6 wt% Y2O3, while porosity has a drastically decreased about 80% at 6% Y2O3 and has a correlation effect on the mechanical properties(Splitting tensile strength and Vicker
... Show MoreIn This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
... Show MoreIn this research, a detailed finite-element (FE) analysis of the combined influence of the drilled-hole position, the shape of the hole, and the fillet design on the structural and dynamic performance of spur gears is investigated. ANSYS R16.2 was used to create a three-dimensional numerical model that can be used to assess the bending stress distribution and vibration response under realistic loading conditions. A trochoidal fillet and four circular fillet radii (0.5, 1.0, 1.5 and 2.0 mm) were studied to determine their effect on the stress concentration behavior. FE-guided hole-suggestion process was introduced which is an automated process in which low-stress zones to be cut away are identified so as to allo
... Show MoreAfter this systematic presentation of the phenomenon of rotation of formulas, ie the construction of the verb and the verb, and the narrated narratives therein differed among the readers, it became clear to us how the difference was clear between reading and the other, and how readers have varied in their readings of the verb, As we have noted through our modest research that the phenomenon of building the verb for the actor and the effect have included the act of both past and present tense, and not limited to a specific time, and this difference in reading was not limited to a particular environment, but beyond To more than one environment This is evidenced by the readings of various readers from the environment of Kufa, Basra, Mecca,
... Show MoreGlass- fiber-reinforced polymer (GFRP) offers a significant alternative to steel in reinforced concrete, with superior corrosion and fire resistance. Though less ductile and more brittle in stress–strain behavior than steel, it is very helpful to combine GFRP with steel reinforcement that improves the structural behavior. This research investigates the flexural characteristics of a one-way slab reinforced by a combination of GFRP and steel reinforcement. Three identical concrete slabs ((1500 × 550 × 120) mm and 43 MPa) were tested under static load with GFRP replacement ratios of (0, 20, and 40)%. The experimental data were utilized to verify a numerical model. The experimen
This study was carrid out to produce animal gelatin from chicken skin. Gelatin was prepared by the chemical method using HCl 2% and extraction at the temperature degree 70, 80, 90 c° and at the period of time 4, 6, 8 hours, calculated the yield, functional and sensory characteristics were measured at. The result also demonstrated that the produced gelatin have good functional properties in solubility, viscosity, gelling capacity, water absorpation, lipid binding, emulsification. viscosity was higher in gelatin prepared at 70 c° and period of extraction 8 hours and reached 1.0846 cp. Gelatin prepared were featured by highe gelling capacity at 1% for all extraction time periods. The produced gelatin was characterized by good sensory qual
... Show MoreNew series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.
In the present work, a first-row divalent d-transition metal obtained from curcumin(Curc) and L-3,4-dihydroxyphenylalanin(L-dopa)have been synthesized which their complexes and characterized by C.H.N, conductance, spectral methods: FT-IR, Ultra–Visible. Magneto-chemical measurements, molar conductance ΛM (1×10−3 mol/L in DMSO):36- 0.84 ohm-1.cm2.mol-1 (non-electrolyte). The data shows that the complexes have the structure [M((II))-(Curc)-(L-dopa)] system. Electronic and magnetic data suggest an octahedral geometry for all complexes in which the (L-dopa) and curcumin act as bidentate ligands. Curcumin coordinated to the metal ions M (II) through the lone pair of electrons of oxygen in 2(C=O) groups. The (L-dopa) coordinated to M (II) a
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