The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Spray pyrolysis technique was subjected to synthesized (SnO2)1-x (TiO2: CuO) x Thin films on different substrates like glass and single crystal silicon using. The structure of the deposited films was studied using x-ray diffraction. A more pronounced diffraction peaks of SnO2 while no peaks of (CuO , TiO2 ) phase appear in the X-ray profiles by increasing of the content of (TiO2 , CuO) in the sprayed films. Mixing concentration (TiO2 , CuO) influences on the size of the crystallites of the SnO2 films ,the size of crystallites of the spray paralyzed oxide films change in regular manner by increasing of (TiO2 , CuO) amount. The effect of mixing concentration on the optical properties of the films was also investigated. The
... Show MoreSpray pyrolysis technique was subjected to synthesized (SnO2)1-x (TiO2: CuO) x Thin films on different substrates like glass and single crystal silicon using. The structure of the deposited films was studied using x-ray diffraction. A more pronounced diffraction peaks of SnO2 while no peaks of (CuO , TiO2 ) phase appear in the X-ray profiles by increasing of the content of (TiO2 , CuO) in the sprayed films. Mixing concentration (TiO2 , CuO) influences on the size of the crystallites of the SnO2 films ,the size of crystallites of the spray paralyzed oxide films change in regular manner by increasing of (TiO
... Show MoreThis study investigates the influence of phosphoric acid (H3PO4) molarity (2 M, 4 M, and 6 M) on the structural, thermal, optical, and electrical properties of polyvinyl alcohol (PVA)/20% graphene oxide (GO) composite films. X-ray diffraction analysis revealed a semi-crystalline nature for PVA, with characteristic peaks at 19.7 degrees and 42 degrees, and crystalline peaks for GO at 10.1 degrees and 39.8 degrees. The addition of H3PO4 to the PVA/GO composite resulted in the disappearance of GO crystalline peaks, suggesting reduced crystallinity. Differential scanning calorimetry revealed a reduction in both glass transition and melting temperatures as H3PO4 concentration increased. Pure PVA exhibited Tg and Tm values of 68.9 degrees C and 1
... Show MoreElectronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em
... Show MoreIn this work, the effects of size, and temperature on the linear and nonlinear optical properties in InGaN/GaN inverse parabolic and triangular quantum wells (IPQW and ITQW) for different concentrations at the well center were theoretically investigated. The indium concentrations at the barriers were fixed to be always xmax = 0.2. The energy levels and their associated wave functions are computed within the effective mass approximation. The expressions of optical properties are obtained analytically by using the compact density-matrix approach. The linear, nonlinear, and total absorption coefficients depending on the In concentrations at the well center are investigated as a function of the incident photon energy for different
... Show MoreSelf-compacted concrete (SCC) considered as a revolution progress in concrete technology due to its ability for flowing through forms, fusion with reinforcement, compact itself by its weight without using vibrators and economic advantages. This research aims to assess the fresh properties of SCC and study their effect on its compressive strength using different grading zones and different fineness modulus (F.M) of fine aggregate. The fineness modulus used in this study was (2.73, 2.82,2.9& 3.12) for different zones of grading (zone I, zone II& marginal zone(between zone I&II)) according to Iraqi standards (I.Q.S No.45/1984).Twelve mixes were prepared, each mix were tested in fresh state with slump, V-Funnel and L-Box tests, then 72
... Show MoreBackground: Poly propylene fibers with and without silane treatment have been used to reinforce heat cure denture base acrylic but, some mechanical properties like transverse strength, impact strength, tensile strength, hardness, wear resistance and wettability. Which are related to the clinical use of the prosthesis are not evaluated yet. The aim of the study is to identify the influence of incorporation of treated and untreated fibers on these properties Materials and methods: Eighty four heat cure acrylic specimens were constructed by conventional flasking technique. They were divided into six groups according to the tests and each group was subdivided into two subgroups control and experimental groups (seven samples for each subgroup
... Show MoreSelf-compacted concrete (SCC) considered as a revolution progress in concrete technology due to its ability for flowing through forms, fusion with reinforcement, compact itself by its weight without using vibrators and economic advantages. This research aims to assess the fresh properties of SCC and study their effect on its compressive strength using different grading zones and different fineness modulus (F.M) of fine aggregate. The fineness modulus used in this study was (2.73, 2.82,2.9& 3.12) for different zones of grading (zone I, zone II& marginal zone(between zone I&II)) according to Iraqi standards (I.Q.S No.45/1984).Twelve mixes were prepared, each mix were tested in fresh state with slump, V-Funnel and L-Box tests, t
... Show MoreBackground: The incorporation of rubber has not been entirely successful because it can have detrimental effects on the transverse Strength and hence the rigidity of the denture base. Materials and methods: Zirconium oxide nanoparticales were coated with a layer of trimethoxysilylpropylmethacrylate (TMSPM) before sonication in monomer (MMA) with the percentages 3% by weight then mixed with powder using conventional procedure.(100) samples were prepared and divided into five groups according to the test performed ,Each group consisted of 20 specimens and these were subdivided into 2 groupsGroup (A): control group (10 specimens of high impact acrylic resin without zirconium oxide) and Group (B):zirconium oxide group(10 specimens of high impac
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