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 existing investigation explains the consequence of irradiation of violet laser on the optic properties of (CoO2) films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser in this technique. From the XRD analysis, the crystalline existence with trigonal crystal system was when the received films were processed by continuous violet laser (405 nm) with power (1W) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time(0,30,45,60,75,90 min
six specimens of the Hg0.5Pb0.5Ba2Ca2Cu3-y
The purpose of the current work was to evaluate the effect of Radiation of Gamma on the superconducting characteristics of the compound PbBr2Ca1.9Sb0.1Cu3O8+δ utilizing a 137Cs source at doses of 10, 15, and 20MRad. Solid state reaction technology was used to prepare the samples. Before and after irradiation, X-ray diffraction (XRD) and superconductor properties were examined. Results indicated that the tetragonal structure of our chemical corresponds to the Pb-1223 phase with an increase in the ratio c/a as a result of gamma irradiation. (Tc (onset) ) and on set temperature Tc (offset)) were also dropping from 113 to the 85.6 K and 129.5 to 97 K, respectively, for a transition temperatu
The existing investigation explains the consequence of irradiation of red laser on the optic properties of (CoO2) films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser in this technique. From the XRD analysis, the crystalline existence with trigonal crystal system was when the received films were processed by continuous red laser (700 nm) with power (>1000mW)for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time(0,30,45,60,75,90 mi
Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
... Show MoreFirst principle calculations are performed to theoretically predict the physical properties of hexagonal aluminium arsenide planar and buckled monolayers. The structural characteristics showed that the buckled parameter is about 0.32 A°. Cohesive energies have favourable values and it indicates the fabrication possibility. Phonon dispersion properties indicated that the planar aluminium arsenic monolayers are dynamically unstable, while the buckled is less dynamically unstable. The elastic constant parameters achieved the required characteristics of stable hexagonal monolayer structures. The study of electronic band structure prefers to indirect semiconductor band gaps, and the density of states showed strong orbital hybridizati
... Show MoreThis study includes the preparation of the ferrite nanoparticles CuxCe0.3-XNi0.7Fe2O4 (where: x = 0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) using the sol-gel (auto combustion) method, and citric acid was used as a fuel for combustion. The results of the tests conducted by X-ray diffraction (XRD), emitting-field scanning electron microscopy (FE-SEM), energy-dispersive X-ray analyzer (EDX), and Vibration Sample Magnetic Device (VSM) showed that the compound has a face-centered cubic structure, and the lattice constant is increased with increasing Cu ion. On the other hand, the compound has apparent porosity and spherical particles, and t
... Show MoreThis paper presents a comparison study on thermal performance conic cut twist tape inserts in laminar flow of nanofluids through a constant heat fluxed tube. Three tape configurations, namely, quadrant cut twisted tape (QCT), parabolic half cut twisted tape (PCT), and triangular cut twisted (VCT) of twist ratio= 2.93 and cut depth= 0.5 cm were used with 1% and 2% volume concentration of SiO2/water and TiO
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