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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
Tue Nov 30 2021
Journal Name
Iraqi Journal Of Science
Structural and Optical Properties of Annealed TiO2 Powder Synthesized by Hydrothermal Method

Titanium dioxide (TiO2) Nano powder has been synthesized by hydrothermal method. The reaction took place between titanium tetrachloride (TiCI4) and mixture solution consisted of deionized water and ethanol, in the ratio (3:7) respectively. Structure and surface morphology of TiO2 Nano powder at different annealing temperatures in the range 200-800°C for 120 min were characterized by X-ray diffraction (XRD), Atomic Force Microscope (AFM), Scanning Electron Microscopy (SEM), FT-IR and UV/visible spectroscopy measurements. The results show that with an increase in annealing temperature, the value of the intensity of (110) peak for rutile phase increases while the value of the full-width at half maximum (FWHM) decreases, and the band gap de

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Publication Date
Sat Jan 30 2021
Journal Name
Iraqi Journal Of Science
Optical and Structural Properties of Prepared Polyaniline – Graphene (PANI/GN) Nanocomposite

Polyaniline (PANI) polymer was successfully prepared by the chemical oxidation method at 0 oC. Polyaniline-nano grapheme (GN) powder nanocomposites were prepared by the addition of GN with different weight ratios (0.1, 1, 5, and 10 g wt. %) during the polymerization of PANI. It was found that the polymerization reaction of poly-aniline was exothermic.  The effect of adding nano-graphene powder during polymerization process on the time and temperature of the reaction was studied. The resulting polymer was diagnosed using several methods, including Fourier transform infrared spectroscopy (FT-IR) and UV-VIS spectrophotometry. The results of FTIR demonstrated a shift to higher wave numbers in the peaks of nanocomposites, due

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis and investigation of structural and optical properties of CdO: Ag nanoparticles of various concentrations

This study discussed the effects of doping with silver (Ag) on the optical and structural properties of
CdO nanoparticles at different concentrations 0, 1, 2, 3, 4, 5 wt% prepared by the precipitation method. The
materials were annealed at 550˚C for 1 h. The structural, topographical, and optical properties were
diagnosed by X-ray diffraction analysis, atomic force instrument, and visible and ultraviolet spectrometers.
The results show that the average diameter of the grains depends on the percentage of added silver to the
material, as the diameter decreased from 88.8 to 59.7 nm, and it was found that the roughness increased from
5.56 to 26.5. When studying the optical properties, it was noted that th

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Science
Quantum Mechanical Calculations and Electrochemical Study of Vibrational Frequencies, Energies in Some Flavonoids molecules

      Quantum mechanical computations is conducted using DFT (Density Functional Theory) and PM3 (Parameterized Model 3), also, using DFT of (B3LYP) with a 6-311++G (d, p) with G09 application. These molecular three components include structure, electronic charge density and energetic characteristics of chosen phytomedicine compounds. The impact of functional groups on physical characteristics were studied using myricetin, linebacker, and flavone because of their chemical structures. For phytomedicine compounds, we utilized quantum mechanical simulations to estimate bond length, energy, vibration(vib.) modes, charge density and mechanical properties (cruelty, strength, stiffness, for the measurements of the lengths and energy of the

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Publication Date
Tue Jul 14 2015
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Effect of Annealing Temperature and Thickness on the Structural and Optical Properties of CdSeThin Films

CdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.77- 1.84) eV and from

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Annealing Temperature and Thickness on the Structural and Optical Properties of CdSeThin Films

CdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.771.84) eV and from (1.6-1

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Preparing and Studying Structural and Optical Properties of Pb1-xCdxS Nanoparticles of Solar Cells Applications

Nanoparticles of Pb1-xCdxS within the composition of 0≤x≤1 were prepared from the reaction of aqueous solution of cadmium acetate, lead acetate, thiourea, and NaOH by chemical co-precipitation. The prepared samples were characterized by UV-Vis spectroscopy(in the range 300-1100nm) to study the optical properties, AFM and SEM to check the surface morphology(Roughness average and shape) and the particle size. XRD technique was used to determine the crystalline structure, XRD technique was used to determine the purity of the phase and the crystalline structure, The crystalline size average of the nanoparticles have been found to be 20.7, 15.48, 11.9, 11.8, and 13.65 nm for PbS, Pb0.75Cd0.25S,

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Optical, Structural and Electrical Properties of Electrochemical Synthesis of Thin Film of Polyaniline

Polyaniline membranes of aniline were produced using an electrochemical method in a cell consisting of two poles. The effect of the vaccination was observed on the color of membranes of polyaniline, where analysis as of blue to olive green paints. The sanction of PANI was done by FT-IR and Raman techniques. The crystallinity of the models was studied by X-ray diffraction technique. The different electronic transitions of the PANI were determined by UV-VIS spectroscopy. The electrical conductivity of the manufactured samples was measured by using the four-probe technique at room temperature. Morphological studies have been determined by Atomic force microscopy (AFM). The structural studies have been measured by (SEM).

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Effect of CuI concentration on structural and optical properties of PVA: CuI nanocomposites

The nanocomposite on the base of synthesis Copper iodide
nanoparticles and polyvinyl alcohol (PVA/CuI) with different
concentration of CuI were obtained using casting technique.
PVA/CuI polymer composite samples have been prepared and
subjected to characterizations using FTIR spectroscopy, The FTIR
spectral analysis shows remarkable variation of the absorption peak
positions with increasing CuI concentration. The obtained results by
X-ray diffraction indicated the formation of cubic CuI particles. The
effects of CuI concentrations on the optical properties of the PVA
films were studied in the region of wavelength, (190-1100) nm.
From the derivation of Tauc's relation it was found that the direct
allowed t

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Structural and Morphological Properties of as-Deposited and Heat -Treated Composite (CuPc/Alq3) Thin Films

In this work, an organic semiconductor of copper (II) phthalocyanine (CuPc) and Tris(8-hydroxyquinoline) aluminum (III) (Alq3) were entirely dissolved in chloroform with various mixing ratios (1:0,0.75:0.25,0.5:0.5,0.25:0.75,0:1) (w/w) to make thin films. They were deposited on a pre-cleaned glass using a spin-coating process and heat-treated at 473 K in vacuum. X-ray diffraction and a scanning electron microscope were used to investigate the films. XRD analysis reveals that CuPc/Alq3 composites have a polymorphic structure, with the exception of Alq3's amorphous structure, the crystallinity increases after annealing, but decreases when the concentration of Alq3 is increased. The quantity of (CuPc) rod-like structure and (Alq3) grain-lik

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