The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d) basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured values. The density of state of the hybrid junction (Sn10O16/C24O6) increased because of the increased number of degeneracy states. Theoretical values of bonds for C=C, C=O, and Sn-O are equal to 1.33, 1.20 and 2.27 Å respectively, these bonds values are in good agreement with experimental values of bond length of 1.34 for the C=C bond, 1.23 for the C=O bond, and 2.3 for the Sn-O bond. . The spectroscopic properties, such as IR spectra have shown a peak which is comparable to longitudinal modes of GO and tin dioxide SnO2 at (1582 and 690) cm-1, respectively.
In this study light elements 10B , 10Be for 10B(n,p)10Be reaction as well as proton energy from 0.987 MeV to 2.028 MeV with threshold energy (1.04MeV) are used according to the available data of reaction cross sections. The more recent cross sections data of 10Be(p,n)10B reaction is reproduced in fin steps in the specified energy range , as well as cross section (p,n) values were derived from the published data of (n,p) as a function of energy in the same fine energy steps by using the reciprocity theory of principle inverse reaction . This calculation involves only the first excited state of 10B , 10Be in the reactions 10Be(p,n)10B and 10B(n,p)10Be.
The operating characteristics of optoelectronic devices depend critically on the properties physical of the constituent materials, interesting compound has been focused on this research formed from group III and V of the periodic table. Thin film n-InSb heterjuntion were successfully fabricated on p-Si substrates by thermal evaporation technique at different annealing temperature (as prepared, 400,500,600) °C. The effect of annealing temperature on the structural, surface morphology, optical and optoelectronic properties of InSb films were investigated and studied. The crystal structure of the film was characterized by X-ray diffraction and techniques. AFM techniques inspect the surface morphology of InSb films, the study presented the val
... Show MoreA new ligand N-(methylcarbamothioyl) acetamide (AMP) was synthesized by reaction of acetyl chloride with adenine. The ligand was characterized by FT-IR, NMR spectra and the elemental analysis. The transition metal complexes of this ligand where synthesize and characterized by UV-Visible spectra, FT-IR, magnetic suscepility, conductively measurement. The general formula [M(AMP)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).
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.