The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
This paper introduces a relation between resultant and the Jacobian determinant
by generalizing Sakkalis theorem from two polynomials in two variables to the case of (n) polynomials in (n) variables. This leads us to study the results of the type: , and use this relation to attack the Jacobian problem. The last section shows our contribution to proving the conjecture.
The current research aims to provide a philosophical and knowledge framework to explain the issue of organizations dealing with Paradox phenomena by focusing on five main aspects. The first deals with the concept of paradox, and the second aspect deals with the types of forces paradox. While the third aspect regards subject of the philosophy of paradox in organization theory and the fourth side deals with methods of solving the paradox. Finally, the last side is exposed to the subject of the paradoxes of the three provided by the study (L
... Show MoreIn the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreVarious Hall Effects have been successfully observed in samples of n-type indium antimonide with values for conductivity, energy gap, Hall mobility and Hall coefficient all agreeing with theory. A particular interest in developing a method for obtaining accurate values of carrier concentrations in semiconductor samples has been fulfilled with an experimental result of (1.6×1016 cm-3 ±10.7%) giving a percentage difference of (6.7%) to a quoted value of (1.5×1016cm-3) at (77K) using an (80mW C.W. CO2) laser beam at (10.6μm) to illuminate a similar sample of n-type indium antimonide, an "Optical" Hall effect has been observed. Although some doubt has been raised as to the validity of effect i.e. "thermal" rather than "Optical", values o
... Show MoreIn this study multi objective optimization is utilized to optimize a turning operation to reveal the appropriate level of process features. The goal of this work is to evaluate the optimal combination of cutting parameters like feed, spindle speed, inclination angle and workpiece material to have a best surface quality Taguchi technique L9 mixed orthogonal array, has been adopted to optimize the roughness of surface. Three rods of length around (200 mm) for the three metals are used for this work. Each rod is divided into three parts with 50 mm length. For brass the optimum parametric mix for minimum Ra is A1, B1 and C3, i.e., at tool inclination angle (5), feedrate of 0.01, spindle speed of 120
... Show MoreIn this work, a joint quadrature for numerical solution of the double integral is presented. This method is based on combining two rules of the same precision level to form a higher level of precision. Numerical results of the present method with a lower level of precision are presented and compared with those performed by the existing high-precision Gauss-Legendre five-point rule in two variables, which has the same functional evaluation. The efficiency of the proposed method is justified with numerical examples. From an application point of view, the determination of the center of gravity is a special consideration for the present scheme. Convergence analysis is demonstrated to validate the current method.
Mn2+ and Ce3+ Doped ZnS nanocrystals were prepared by a simple microwave irradiation method under mild condition. The starting materials for the synthesis of Mn2+ and Ce3+ Doped ZnS P nanocrystals were zinc acetate as zinc source, thioacetamide as a sulfur source, manganese chloride and Cerium chloride as manganese and cerium sources respectively (R & M Chemical) and ethylene glycol as a solvent. All chemicals were analytical grade products and used without further purification. The nanocrystals of Mn2+ and Ce3+ Doped ZnS P with cubic structure were characterized by X-ray powder diffraction (XRD), the morphology of the film is seen by field effect scanning electron microscopy (FESEM). The composition of the samples is analyzed by EDS. The s
... Show MoreElectrochemical method was used to prepare carbon quantum dots (CQDs). Size of matter was nature when evaluate via X-ray diffraction (XRD). A distinct peak at 2θ equal to 31.6° and three other small peaks at 38.28°, 56.41° and 66.12° were observed. The measures of Fourier Transform Infrared Spectroscopy (FTIR) showed the bonds in the transmittance spectrum are manufactured with carbon nanostructures in view. The first peaks are the O–H stretching vibration bands at (3417 and 2922) cm−1, (C–O–H at 1400, and 1317) cm−1, (C–H), (C=C), (C–O–H), (C=O), and (C–O) bonds at 2850, 1668, 1101, and 1026 cm−1 sequentially. The transmission electron microscopy (TEM) results presented that the spherical CQDs are in shape and on a
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