Electronic 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 employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
The present paper attempts to establish a distinction between Exochomus negripennis (Er.) and E. quadripustulatus L., depending on the characters of femoral line, male genitalia and spermatheca.
Algae have been used in different applications in various fields such as the pharmaceutical industry, environmental treatments, and biotechnology. Studies show that the preparation of nanoparticles by a green synthesis method is a promising solution to many medical and environmental issues. In the current study, the green alga Stigeoclonium attenuatum (Hazen) F.S. Collins 1909 was isolated and identified from the Al-Hillah River (Governorate of Babylon) in the middle of Iraq. The green synthesis by the aqueous extract of algae was used to prepare the nanoflakes of ZnO. Nanoflakes of ZnO are characterized by X-Ray diffraction (XRD) and scanning electron microscope (SEM) with flakes shape and dimensions ranging be
... Show MoreThis study thoroughly investigates the potential of niobium oxide (Nb2O5) thin films as UV-A photodetectors. The films were precisely fabricated using dc reactive magnetron sputtering on Si(100) and quartz substrates, maintaining a consistent power output of 50W while varying substrate temperatures. The dominant presence of hexagonal crystal structure Nb2O5 in the films was confirmed. An increased particle diameter at 150°C substrate temperature and a reduced Nb content at higher substrate temperatures were revealed. A distinct band gap with high UV sensitivity at 350 nm was determined. Remarkably, films sputtered using 50W displayed the highest photosensitivity at 514.89%. These outstanding optoelectronic properties highlight Nb2O5 thin f
... Show MoreThe polymer was used to inhibit the corrosion of copper metal in salt media in different concentrations at room temperature using potentiometric polarization measurement. The polymer was prepared by mixing (0.1 M) 4-Hydroxy aniline (C6H7NO) with (0.25M) of ammonium persulfate as the initiator using the electro-deposition technique. The polymer’s results showed that copper in (3.5%) NaCl had good corrosion resistance. The findings demonstrate that the %IE for polymer-induced copper corrosion is 89.32% at 10 ppm concentration as a result of the 4-hydroxy aniline polymer’s adsorption from salt solution on the surface of copper metal. The numbers from the polarization method and the acquired standard data agree well. The coated copper by po
... Show MoreThe polymer was used to inhibit the corrosion of copper metal in salt media in di erent concentrations at room temperature using potentiometric polarization measurement. The polymer was prepared by mixing (0.1 M) 4-Hydroxy aniline (C6H7NO) with (0.25M) of ammonium persulfate as the initiator using the electro-deposition technique. The polymer’s results showed that copper in (3.5%) NaCl had good corrosion resistance. The ndings demonstrate that the %IE for polymer-induced copper corrosion is 89.32% at 10 ppm concentration as a result of the 4-hydroxy aniline polymer’s adsorption from salt solution on the surface of copper metal. The numbers from the polarization method and the acquired standard data agree well. The coated copper by poly
... Show MoreAn expression for the transition charge density is investigated where the deformation in nuclear collective modes is taken into consideration besides the shell model transition density. The inelastic longitudinal form factors C2 calculated using this transition charge density with excitation of the levels for Cr54,52,50 nuclei. In this work, the core polarization transition density is evaluated by adopting the shape of Tassie model together with the derived form of the ground state two-body charge density distributions (2BCDD's). It is noticed that the core polarization effects which represent the collective modes are essential in obtaining a remarkable agreement between the calculated inelastic longitudinal F(q)'s and those of experimen
... Show MoreSome experiments need to know the extent of their usefulness to continue providing them or not. This is done through the fuzzy regression discontinuous model, where the Epanechnikov Kernel and Triangular Kernel were used to estimate the model by generating data from the Monte Carlo experiment and comparing the results obtained. It was found that the. Epanechnikov Kernel has a least mean squared error.
A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.