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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
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Preparation, spectral characterization, structural study, and evaluation of antibacterial activity of Schiff base complexes for VOII, CrIII, MnII, ZnII,CdII and CeIII
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A new series of metal ions complexes of VO(II), Cr(III), Mn(II), Zn(II), Cd(II) and Ce(III) have been synthesized from the Schiff bases (4-chlorobenzylidene)-urea amine (L1) and (4-bromobenzylidene)-urea amine (L2). Structural features were obtained from their elemental microanalyses, magnetic susceptibility, molar conductance, FT-IR, UV–Vis, LC-Mass and 1HNMR spectral studies. The UV–Vis, magnetic susceptibility and molar conductance data of the complexes suggest a tetrahedral geometry around the central metal ion except, VOII complexes that has square pyramidal geometry, but CrIII and CeIII octahedral geometry. The biological activity for the ligand (L1) and its Vanadium and Cadmium complexes were studied. Structural geometries of com

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Investigation in vitro the effect of X-rays, gamma rays and beta particles on the physical and structural characteristics of human teeth
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Publication Date
Thu Feb 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Isolation and Structural Characterization of Quercetin 3-O-Rhamnoside and Essential oil Estimation from Leaves of Iraqi Cupressus sempervirens L (Conference Paper )#
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     Cupressus sempervirens L., Cupressaceae, that is known as evergreen cypress, Mediterranean cypress and in Arabic called “al -Sarw. It is an evergreen, medium sized, longevity, and wide distributed over all the world. The plant represents an important member of conifer plants which characterized with aromatic leaves and cones. Cupressus sempervirens have been ethnobotanical uses as an antiseptic, relief of cough, astringent, antispasmodic, wound healing and anti-inflammatory. Aims of this work are phytochemical analysis, isolation and structural identification of Quercitroside (quercitrin) and essential oil in Iraqi C. sempervirens. Isolation of quercitrin was

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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
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
Wed Jan 01 2025
Journal Name
Iraqi Journal Of Applied Physics
Structural and Morphological Characteristics of PEKK-Coated Titanium Disks by RF Magnetron Sputtering for Implant Osteointegration Application
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Pure grade II titanium disks were coated with a thin coating of polyetherketoneketone (PEKK) polymer by RF magnetron sputtering using either nitrogen or argon gas. Sputtering technique was employed at 50 W for one hour at 60°C with continuous flow of nitrogen or argon gas. Field-emission scanning electron microscopy (FE-SEM) showed a continuous, homogeneous, rough PEKK surface coating without cracks. In addition, cross-sectional FE-SEM revealed an average coat thickness of 1.86 μm with argon gas and 1.96 μm with nitrogen gas. There was homogenous adhesion between the coating layer and substrate. The elemental analysis of titanium substrate revealed the presence of carbon, titanium, and oxygen. The RF magnetron sputtering with argon or ni

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Publication Date
Tue Jun 29 2021
Journal Name
Malaysian Journal Of Chemistry
Structural characterization and visible light-induced photoelectrochemical performance of fe-sensitized tio2 nanotube arrays prepared via electrodeposition
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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Engineering
Preparation and Study of morphological properties of ZnO nano Powder
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In this work, ZnO nanostructures for powder ZnO were synthesized by Hydrothermal Method. Size and shape of ZnO nanostructureas can be controlled by change ammonia concentration. In the preparation of ZnO nanostructure, zinc nitrate hexahydrate [Zn(NO3)2·6H2O] was used as a precursor. The structure and morphology of ZnO nanostructure have been characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray diffraction (XRD). The synthesized ZnO nanostructures have a hexagonal wurtzite structure. Also using Zeta potential and Particle Size Analyzers and size distribution of the ZnO powder

 

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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
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation Adhesive Material Reinforced of Graphite Particles and Study Electrical and Mechanical and Thermal Properties
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The physical, mechanical, electrical and thermal properties containing (Viscosity, curing, adhesion force, Tensile strength, Lap shear strength, Resistively, Electrical conductivity and flammability) of adhesive material that prepared from Nitrocellulose reinforced with graphite particles and aluminum streat. A comparison is made between the properties of adhesive material with varying percentage of graphite powder (0%, 25%, 30%, 35%, 40%) to find out the effect of reinforcement on the adhesive material. The ability of property an electrical was studied through the measurement of conductivity a function of temperature varying. The results of comparison have clearly shown that the increasing of conten

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