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.
This contribution investigates the impact of adding transition metal of Ti to CeOy samples at various concentrations referring to 0, 15.84, 24.46, 34.46, 36.23, 38.46, 45.38% and pure TiOy, correspondingly. The samples were fabricated by the magnetron sputtering technique. X-ray diffraction (XRD) configurations demonstrate the presence of α-Ce2O3 and Ce2O3 phases with increased Ti contents in the systems. X-ray photoelectron spectroscopy (XPS) experimentation confirms the purity of the S1-sample (CeO2) and the purity of the S8-sample (TiO2). Further XPS analysis reveals that Ti incorporation in the doped systems functions as a reducing agent because of the existence of α-Ce2O3 and Ce2O3 phases. Moreover, based on UV–vis spectroscopy res
... Show MoreCopper oxide nanoparticles (CuO NPs) were synthesized by two methods. The first was chemical method by using copper nitrate Cu (NO3)2 and NaOH, while the second was green method by using Eucalyptus camaldulensis leaves extract and Cu (NO3)2. These methods easily give a large scale production of CuO nanoparticles. X-ray diffraction pattern (XRD) reveals single phase monoclinic structure. The average crystalline size of CuO NPs was measured and used by Scherrer equation which found 44.06nm from chemical method, while the average crystalline size was found from green method was 27.2nm. The morphology analysis using atomic force microscopy showed that the grain size for CuO NPs was synthesized by chemical and green methods were 77.70 and 89.24
... Show MoreA common field development task is the object of the present research by specifying the best location of new horizontal re-entry wells within AB unit of South Rumaila Oil Field. One of the key parameters in the success of a new well is the well location in the reservoir, especially when there are several wells are planned to be drilled from the existing wells. This paper demonstrates an application of neural network with reservoir simulation technique as decision tool. A fully trained predictive artificial feed forward neural network (FFNNW) with efficient selection of horizontal re-entry wells location in AB unit has been carried out with maintaining a reasonable accuracy. Sets of available input data were collected from the exploited g
... Show MoreChalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive ind
... Show MoreThe synthesis of the bisaldehyde ligand 2-(1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)malonaldehyde (B) and its coordinated compounds with Cr(III), Mn(II), Fe(II), Co(II), Ni(II) and Cu(II) ions are reported. The synthetic route of B was completed by adopting the Vilsmeier-Haack reaction. This was based on the mixing of 1,1,2-trimethyl-1H-benzo[e]indole with phosphoryl trichloride and N, N-dimethylformamide (anhydrous) that gave the aminomethylenemalondialdehyde. The use of POCl3 and DMF was aimed to give the Vilsmeier-Haack intermediate, which was kept at 5°C and then heated with stirring at 85°C. The addition of an aqueous NaOH solution (35%) to the reaction mixture resulted in the isolation of B. The monomeric coordinated comp
... Show MoreThis study reports the formation, characterisation and biological evaluation of a Schiff base ligand and its corresponding metal complexes. The Schiff base ligand (HL) was prepared through a condensation reaction involving isonicotinohydrazide and N'-((1R,2R,4R,5S, E)-2,4-bis(4-chlorophenyl)-3-azabi cyclo[3.3.1]nonan-9-ylidene) isonicotinohydrazide (M) in EtOH solvent and (3-5) drops of conc. HCl. The interaction of HL with selected metal chlorides including Mn(+2), Co(+2), Ni(+2), Cu(+2) and Zn(+2) in a 2:1 (L:M) mole ratio resulted in the synthesis of complexes with the general formula [M(HL)Cl2] (where: M = Mn(+2),Co(+2) and Ni(+2)) and [M`(HL)Cl2] (where M` = Cu(+2) and Zn(+2)). The characterisation of the prepared compounds w
... Show MoreGarbage is the waste of neglected human beings. The despised thing turns into art. We accept its existence as one of the new aesthetics that have been extended in the joints of modern life. Works of debris and waste find their place in exhibitions, museums and urban spaces of cities. It is one of the major tremors in the transformation of aesthetic taste on the level of art history.In light of these ideas, we are faced with the problem of interpreting the phenomenon and its identity, because the remnants of garbage for each people have historical characteristics and a kind of anthropology that refers to the culture of human use of the materials and their waste and the identity of their belonging. In Iraq, the garbage has its ecological a
... Show MoreIn this work, copper substituted cobalt ferrite nanoparticles with
chemical formula Co1-xCuxFe2O4 (x=0, 0.3, and 0.7), has been
synthesized via hydrothermal preparation method. The structure of
the prepared materials was characterized by X-ray diffraction (XRD).
The (XRD) patterns showed single phase spinel ferrite structure.
Average crystallite size (D), lattice constant (a), and crystal density
(dx) have been calculated from the most intense peak (311).
Comparative standardization also performed using smaller average
particle size (D) on the XRD patterns of as-prepared ferrite samples
in order to select most convenient hydrothermal synthesis conditions
to get ferrite materials with smallest average particl