Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.
Resilient polymeric materials such as silicone elastomers are currently used for maxillofacial prostheses construction but the strength of these materials and their clinical performance need to be optimized with the addition of reinforcing fillers. This study investigates the effect of zirconia nanopowder addition on tear strength, tensile strength, elongation at break, Shore A hardness, surface roughness and cytotoxicity of VST-50 maxillofacial silicone. Silicone base was mixed with different amounts (1%, 2% and 3%) of zirconia nanopowder using a vacuum mixer. Silicone without filler was used as control for comparison. Scanning Electron Microscopy and Atomic Force Microscopy were utilized to assess the efficiency of high-shear vacuum mixin
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Metal (II) complexes of Co, Ni, Cu and Zn with cefdinir C14H13N5O5S2 derivative (L) were synthesized and identification by elemental analysis CHNS Uv-Vis, FTIR, TGA, metal analysis AA, magnetic susceptibility and conduct metric measurement. by analysis the ligand behaves as a bidentate. For the cobalt complex, Tetrahedral geometry shape was suggested, while other complexes that have nickel, copper and zinc ions were proposed as octahedral geometry shape. The experimental method was studied for prevention of corrosion carbon steel in 3.5% NaCl by using a novel Cefdinir derivations drugs. The results showed that metal complex was a strong corro
... Show MoreSemi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.
Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat
... Show MoreThis work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
In this study, composite materials were prepared using unsaturated polyester resin as binder with two types of fillers (sawdust and chopped reeds). The molding method is used to prepare sheets of UPE / sawdust composite and UPE / chopped reeds composite. The mechanical properties were studied including flexural strength and Young's modulus for the samples at normal conditions (N.C). The Commercial wood, UPE and its composite samples were immersed in water for about 30 days to find the weight gain (Mt%) of water for the samples, also to find the effect of water on their flexural strength and Young's modulus. The results showed that the samples of UPE / chopped reeds composite gained highest values of flexural strength (24.
... Show MoreA critics ,Shugaa Muslim Al-Aany, has specific critical principles in his branch
classifications for the type of the novel that is linked with its sources and what is adopted
of critical approaches and curriculums. The novel by its type as a literary one has
occupied Al-Any's critical importance very much ,he has divided it historically according
to its historical development ,the impact of dr.Abd Al-Muhassen Tha Badr's divisions on
Al-Any cannot hidden.
In his speech about the origin of novel and story art generally , Al-Any becomes
between the acknowledgement of the affect of Al-Mgma in rising of this art and denied its
affect at last. He has classified the novel also as a stylistic classification:(an impression
Many faces are exposed to degradation, discoloration, changes in humidity. The primary objective has improved some properties of hybrid nanocomposites materials that used for restoring of the function maxillofacial prosthesis and improving the esthetic. In the present research different lengths chopped and continuous of ultrahigh molecular weight polyethylene (UHMWPE) fiber was added at selected percentage (0.0, 0.2% and 1%) to polymer blend composite (95%SR /5%PMMA: 0.2% Pomegranate Peels Powder (PPP)) for developing the properties of silicone rubber used for the maxillofacial prosthesis applications. Some mechanical and physical properties were done on the all prepared samples. The results showed that all properties have improved when add
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