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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
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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.

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Publication Date
Fri Sep 21 2018
Journal Name
Materials Research Express
Geometries, electronic properties and stability of molybdenum and tungsten nitrides low-index surfaces
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Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i

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Publication Date
Sun Mar 12 2017
Journal Name
Al-academy
Structural mechanisms formative (Goldman) reading done Studio talk And their role in raising Criticism knowledge
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Facing the receiver (critic) problematic understanding of modern art done, which turned positive professional image to symbolic language, which gave it authenticity previous Arts advantage, and this latest progress in critical reading contemporary and several mechanisms for analyzing literary texts and plastic, including textural fabric. And we suffer from the absence of cash the recipient culture (learner), so the current search goal focused on detecting structural mechanisms formative (Goldman) reading done modern art and its role in raising criticism knowledge (learner). Defining the theoretical framework of chapter II by discussing it; the first episode dealt with the textural fabric, while the latter was accomplished Studio talk, an

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
New Metal Complexes Derived from Heterocyclic Schiff-base Ligand; Preparation, Structural Investigation and Biological Activity
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The formation of a Schiff-base with N2O2 donor atoms derived from the hydrazine segment and its metal complexes are reported. The Schiff-base ligand; N’-((1R,2S,4R,5S,Z)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)furan-2-carbohydrazide (HL) was prepared from the reaction of furan-2-carbohydrazide with (1R, 2R, 4R, 5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one (M1) in ethanol medium. The reaction of the title ligand with selected metal ions Cr(III), Mn(II), Ni(II), Cu(II), Zn(II) and Cd(II) gave complexes with the general formula [M(L)Cl2], (where: M = Cr(III), Mn(II), Ni(II), Cu(II), Zn(II) and Cd(II)). Spectroscopic analyses Fourier transform infrared (FT-IR), Nuclear Magnetic Resonance (NMR) Carbon-13 nuclear magnetic res

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Iraqi Bauxite and Porcalinite Rocks Based Refractory, Preparation and Studying Properties
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Abstract 

Locally natural occurring Iraqi rocks of Bauxite and Porcelanite (after pre calcinations at 1000oC for 1hr) were used, with the addition of different proportions of MgO and Al2O3, to prepare refractory materials. The effects of these additives on the physical and thermal properties of the prepared refractories were investigated.

Many batches of Bauxite/MgO, Bauxite/Al2O3, Bauxite/MgO/Al2O3, and   Porcelanite/ MgO/Al2O3 were prepared. The mixture is milled and classified into different size fractions; fine (less than 45μm) 40%, middle (45-75μm) 40%, and coarse (75-106μm) 20% .

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Publication Date
Fri Nov 15 2024
Journal Name
Azerbaijan Chemical Journal
EVALUATION OF ANTIOXIDANT ACTIVITY OF NOVEL ORGANOTIN COMPLEXES DERIVED FROM A NEWLY SYNTHESIZED LIGAND AND THEIR STRUCTURAL CHARACTERIZATION
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In this work, of New Ligand [(E)-5-hydroxy-4-(3-(4-methoxy phenyl) acryl amido) naphthalene -1- sulfonic acid] (ANS) was prepared by reflexing reaction of 4-amino-5-hydroxy naphthalene sulfonic acid with para methoxy cinnamic acid, this produced and described chemical was employed as ligand to prepare tri and di-organotin complexes by condensation reaction with the salts of organotin chloride (phenyl, butyl, and methyl tin chloride). Specialized methods, including elemental analysis, (tin and proton) magnetic resonance, and infrared spectra, were used to identify the complexes. DPPH (2,2-diphenyl-1-picrylhydrazyl) and CUPRAC (Cupric Reducing Antioxidant Capacity) are both commonly used methods for measuring antioxidant capacity in v

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Publication Date
Tue Mar 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Profiles and Geotechnical Properties for some Basra Soils
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 Abstract

Basra province is known for its logistic location for trading activity and oil industry. By geological point of view, Basra areas are believed to consist mainly of alternation of (clay, silty clay, clayey silt, silt and sand) type of soil. Any development of industry in this area should be affected by the occurrence of the clay soil. That is why the investigation to the soil is more than necessary. In this case, a vast testing program was carried out by the author to evaluate the various formations constituting the of some Basra soils. An attempt to characterize and discuss the nature, minerals, engineering behavior and field properties of soil samples extracted from more than one thousand and one

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Publication Date
Wed Sep 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Post Fire Residual Concrete and Steel Reinforcement Properties
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he paper presents the results of exposure of normal concrete to high temperatures (400 and 700°C). In addition to the exposure of steel reinforcement bar Ø 12 mm, where two types of steel reinforcement burning situations were performed. Directly exposed to high temperatures (400 and 700°C) and others were covered by concrete layer (15 mm). From the experimental results of fire exposure for 1 hour of 400 and 700°C and gradually cooled, it was found that the residual average percentage of compressive strength of concrete was 85.3 and 41.4%, while the residual average percentage of modulus of elasticity of concrete was 75 and 48%, respectively. The residual average percentage of yielding tensile stress (Ø 12 mm) after burning and cooling

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Publication Date
Tue Sep 01 2020
Journal Name
Journal Of Ovonic Research
Growth and optoelectronic properties of p-CuO:Al/n-Si heterojunction
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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Engineering
Assessing Tensile and Shear Properties of Recycled Sustainable Asphalt Pavement
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Hot mix recycling of asphalt pavements is increasingly being used as one of the major rehabilitation methods by various highway agencies. Besides general savings in costs and energy expended, it also saves our natural resources and environment.  Recycling process presents a sustainable pavement by using the old materials that could be reclaimed from the pavement; these materials could be mixed with recycling agents to produce recycled mixtures. The important expected benefits of recycling process are the conservation of natural resources and reduction of environmental impact. The primary objectives of this work are evaluating the Tensile and Shear Properties of recycled asphalt concrete mixtures, In addition to the

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Publication Date
Sun Apr 30 2017
Journal Name
Journal Of Engineering
Compatibility between Hydraulic and Mechanical Properties of Ceramic Water Filters
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In this paper, ceramic water filters were produced by using ten mixtures of different ratios of red clay and sawdust under different production conditions. The physical properties of these filters were tested. The production conditions include five press pressures ranged from 10 to 50MPa and a firing schedule having three different final temperatures of 1000, 1070, and 1100˚C. The tests results of the physical properties were used to obtain best compatibility between the hydraulic and the mechanical properties of these filters. Results showed that as the press pressure and the firing temperature are increased, the bulk density and the compressive and bending strengths of the produced filters are increased, while, the porosity and absorp

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