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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals

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
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
New Pd and Pt Complexes of Guanine –Azo Dye: Structural, Spectroscopic, Dyeing Performance and Antibacterial Activity Studies

Four new complexes of Pd(II), Pt(II) and Pt(IV) with DMSO solution of the ligand 8-[(4-nitrophenyl)azo]guanine (L) have been synthesized. Reaction of the ligand with Pd(II) at different pH gave two new complexes, at pH=8, a complex of the formula [Pd(L)2]Cl2.DMSO (1) was formed, while at pH=4.5,the complex[Pd(L)3]Cl2.DMSO (2) was obtained. Meanwhile, the reaction of the ligand with Pt(II) and Pt(IV) revealed new complexes with the formulas[Pt(L)2]Cl2.DMSO (3)and [Pt(L)3]Cl4.DMSO (4) at pH 7.5 and 6 respectively.
All the preparations were performed after fixing the optimum pH and concentration. The effect of time on the stability of these complexes was checked. The stoichiometry of the complexes was determined by the mole ratio and Job

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Publication Date
Sat Dec 02 2023
Journal Name
Journal Of Engineering
Discussion on the Structural Design Index and Design Method of Widening and Splicing Lane of Old Asphalt Pavement

The splicing design of the existing road and the new road in the expansion project is an important part of the design work. Based on the analysis of the characteristics and the load effect of pavement structure on splicing, this paper points out that tensile crack or shear failure may occur at the splicing under the repeated action of the traffic load on the new/old pavement. According to the current structure design code of asphalt pavement in China, it is proposed that the horizontal tensile stress at the bottom of the splicing layer and the vertical shear stress at other layers of the splicing line should be controlled by adjusting the position and size of the excavated steps in addition to the conventional design ind

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Influence of Antimony Dopant and Annealing on Structural, Optical and Hall Parameters of AgInSe2 Thin Film

Sb-dopedAgInSe2 (AIS: 3%Sb)thin films were synthesized by thermal evaporation with a vacuum of 7*10-6torr on glass with (400+20) nm thickness. X-ray diffraction was used to show that Sb atoms were successfully incorporated into the AgInSe2 lattice. Then the thin films are annealed in air at 573 K. XRD shows that thin films AIS pure, AIS: 3%Sb and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112).raise the crystallinity degree. The Absorption spectra revealed that the average Absorption was more than 60% at the wavelength range of 400–700 nm. UV/Visible measure shows the lowering in energy gap to 1.4 eV forAIS: 3%Sb at 573 Kt his energy gap making these samples suitable for p

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Optical and structural study for DLC thin films prepared by plasma jet

Diamond-like carbon (DLC) homogeneous thin films were deposited from cyclohexane (Ccyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (C 6H12 ) liquid by using a plasma jet system which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with al

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Dielectric Properties of MgO:ZnO Composites

      The dielectric properties of the fabricated composites MgO:ZnO with various mixing ratios (100,75:25,50:50,25:75, and 100 wt. %)were investigated. The structure analysis was conducted using X-ray diffraction. The structure phase, crystallite size and purity of the fabricated MgO:ZnO composites were confirmed using X-ray diffraction spectra. The results declared that the diffraction spectrum of 100%MgO composite samples were compatible with cubic structure along the plane (200) while the structures of residual composite's samples were compatible with hexagonal structures. The crystal size of the most pronounced plane (101) for crystal growth was changed from 30.4 nm to 53.2 nm by increasing ZnO ratio from 25 to 100wt%. The diel

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Publication Date
Sat Mar 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conf. Series: Materials Science And Engineering
Structural Performance of Slender RC Columns with Cross and Square-Shaped under Compression Load
Abstract<p>The idea of using slender Reinforced Concrete (RC) columns with cross-shaped (+-shaped) instead of columns with square-shaped was discussed in this paper. The use of +-shaped columns provides many architectural and structural advantages, such as avoiding prominent columns edges and improved the structural response of member. Therefore, this study explores the structural response of slender +-shaped columns experimentally and numerically by nonlinear finite element analysis using Abaqus simulation tools. The results showed an excellent convergence in strength between numerical and test results with an average standard deviation of 0.05 and 0.07. Besides that, the use of +-shaped column</p> ... Show More
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Publication Date
Mon Sep 30 2019
Journal Name
College Of Islamic Sciences
Structural and contextual dimensions For the connection of static T feminization An analytical study

After looking at the books of the first two grammarians, may God have mercy on them and reward them for what they have provided us with the rules of service to the Book of God and service to Arabic, we must highlight some of the things that the grammarians wanted to clarify, which did not come out of what they proved, but we are working on the statement of the issuance of the passport Provisions from the syntactic industry, and whether it is intended to prove a rule is not very added to the statement of speech, and we know that language, any language was the function of understanding; therefore they said: (speech is a useful word that indicates the benefit improves silence on them), and this concept between Grammatical controls and conte

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Publication Date
Thu Feb 28 2019
Journal Name
Iraqi Journal Of Science
Stratigraphic and Structural Study of Khlesia Region Using 2D Seismic Data - North Western Iraq

     This study deals with interpretation of stratigraphic and structural of Khlesia area north-west Iraq in Nineveh province, near the Iraq- Syria border, by using 2D seismic data. Synthetic trace are prepared by using available data of the well (Kh-1) using Geoframe program to define and picking the reflectors on seismic section. These reflectors are: (Within Fatha and Kurra Chine reflectors) representing  Middle Miocene and Late Triassic ages respectively. A listric growth normal fault is affecting the stratigraphic succession, and normal fault as a result of collision of Arabian plate with Eurasian plate. In addition, minor normal faults (Dendritic and Tension) are developed on the listric normal growth fault

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Publication Date
Tue Dec 11 2018
Journal Name
Iraqi Journal Of Physics
Spectroscopic and structural studies of cadmium oxide thin films prepared by D.C magnetron sputtering

Cadmium oxide thin films were prepared by D.C magnetron plasma sputtering using different voltages (700, 800, 900, 1000, 1100 and 1200) Volt. The Cadmium oxide structural properties using XRD analysis for just a voltage of 1200 volt at room temperature after annealing in different temperatures (523 and 623) K were studied .The results show that the films prepared at room temperature have some peaks belong to cadmium element along the directions (002), (100), (102) and (103) while the other peaks along the directions of (111), (200) and (222) belong to cadmium oxide. Annealed samples display only cadmium oxide peaks. Also, the spectroscopic properties of plasma diagnostic for CdO thin films were determined and the results show that the el

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