PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

Fadak farm project was selected to conduct this study in and to evaluate the state of quality and health indices in term of soil physical properties, where this farm is located in Holly Najaf Governorate. Some physical properties (soil texture, mean weight diameter, bulk density, porosity, infiltration rate, saturated hydraulic conductivity and available water) were selected to assess the quality then health indices, Results showed that classes of moderate and poor soil health were dominated in lands of this farm for physical properties It was noted that the class good of soil health wasnot collaterally appeared in areas for the physical characteristics.

In this article the conventional "solid-state reaction" method was used to synthesize perovskite Li_0.4Cd_0.6Ba₂Ca₂Cu₃O_10+δ. Four main types of compounds were obtained by physically replacing calcium oxide with cadmium in proportions 0, 0.03, 0.06 and 0.09, the pure Li_0.4Cd_0.6Ba₂Ca₂Cu₃O_10+δ phase, and the phases Li_0.4Cd_0.6Ba₂Ca_1.97Cd_0.03Cu₃O_10+δ

In this work, SnO₂ and (SnO₂)_1-x(ZnO)_x composite thin films with different ZnO atomic ratios (x=0, 5, 10, 15 and 20%) were prepared by pulsed laser deposition technique on clean glass substrates at room temperature without any treatment. The deposited thin films were characterized by x-ray diffraction atomic force microscope  and UV-visible spectrophotometer to study the effect of the ZnO atomic ratio on their structural, morphological and optical properties. It was found that the crystallinety and the crystalline size vary according to ZnO atomic ratio. The surface appeared as longitudinal structures which was convert to spherical shapes with increasing ZnO atomic ratio. The optical trans

The effect of approaching nozzle jet from the deposition surface
on structural, optical and morphology properties of copper oxide thin
films was studied. The film was prepared by homemade fully
computerized CNC spray pyrolysis deposition technique at
preparations speed (3, 4, 5, and 6 mm/sec). The repeated line mode
was used at deposition temperature equal 450 °C whereas the
spraying time was in the range of (15-30 min) according to the
deposition speed. The film exhibit polycrystalline structure with
preferred orientation along (-111), (022) and (011), (002) at a 2θ
value of (35.63o) and (38.8o) respectively. Optical band gaps were
recorded at these speed shows variance in value from (1.53-2.08 eV).
Fi

PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

mixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th

The aim of this research is to study some functional properties and the antioxidant activity of cherry gum, collected from Serghaya and Suwayda in Syria, and to compare these features with those of Arabic gum. The values of the hydroxyl groups for the Arabic gum, Serghaya and Suwayda cherry gums were 757.1, 655.1 and 564.3 mg KOH/gm, respectively. The solubility of exudate gums ranged from 53.53 to 86.53% and was arranged as follows: Arabic gum>Serghaya cherry gum >Suwayda cherry gum. Gum solubility increased with rising the temperature. Water and oil holding capacities of cherry gums were significantly higher (p<0.05) than those of Arabic gum, while their emulsifying capacity was significantly lower than that of Arabic gum. The

In this paper, silicon carbonitried thin films were prepared by the method of photolysis of the silane (SiH4) and ethylene (C2H4) gases, with and without ammonia gas (NH3), which is represented by the ratio between the (PNH3) and (PSiH4 + PC2H4 + PNH3), (which assign by the letter X), X has the values (0, 0.13, 0.33). This method carried out by using TEA-CO2 laser, on glass substrate at (375 oC), deposition rate (0.416-0.833) nm/pulse thin film thickness of (500-1000) nm. The optical properties of the films were studied by using Absorbance and Transmittance spectrums in wavelength range of (400-1100) nm, the results showed that the electronic transitions is indirect and the energy gap for the SiCN films increase with increasing of nitrog