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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
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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.

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Publication Date
Sun Jun 01 2025
Journal Name
Chemical Review And Letters
Synthesis, structural characterization, biological evaluation and industrial application of (E)-4-((5-chloro-2-hydroxyphenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one and its metal complexes
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The reaction of 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one with one equivalent of 4-chlorophenol by coupling reaction afforded (E)-4-((5-chloro-2- hydroxyphenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one. Then azo ligand was characterize using spectroscopic studies ( FTIR,UV-Vis, 1H and 13CNMR, Mass) also micro-elemental analysiz (C.H.N.O). Transition metal chelation with Co(II), Ni(II), Cu(II), and Zn(II) was investigated, revealing 1:2 metal-to-ligand stoichiometry with octahedral geometry. The biological, and industrial application for the azo ligand and it is complexes were evaluated, demonstrating antimicrobial activity against bacterial and fungal strains, with the Zn(II) complex exhibiting superior inhibition. Additionally,

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Publication Date
Mon Jan 09 2012
Journal Name
Воронеж. гос. ун-т
STRUCTURAL-SEMANTIC FEATURES OF ONE-COMPONENT SENTENCES IN THE PLAYS OF A.N. OSTROVSKY
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Publication Date
Tue Jan 15 2002
Journal Name
Abhath Al- Yarmouk [basic Sciences And Engineering]
Computer Program for Predicting Ultimate Strength of Structural Concrete Sections of General Shape
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Publication Date
Wed May 01 2019
Journal Name
Proceedings Of International Structural Engineering And Construction
FLEXURAL DUCTILITY OF STRUCTURAL CONCRETE MEMBERS SUBJECTED TO LIMITED CYCLES OF REPEATED LOADING
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For structural concrete members that may expose to serious earthquake, overload or accident impact, the design of ductility must be given the same importance as the flexural strength. The aim of this investigation is to study the change in ductility of structural concrete flexural members during their exposure to limited cycles of repeated loading. Twenty full-scale beam specimens have been fabricated in to two identical groups; each group consisted of ten specimens. The first group was tested under monotonic static loading to failure and regarded as control beams, while the specimens of the second group were subjected to ten cycles of repeated loading with constant load interval, which ranged between 40% and 60% of ultimate load. S

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Publication Date
Wed May 01 2019
Journal Name
Proceedings Of International Structural Engineering And Construction
FLEXURAL DUCTILITY OF STRUCTURAL CONCRETE MEMBERS SUBJECTED TO LIMITED CYCLES OF REPEATED LOADING
...Show More Authors

For structural concrete members that may expose to serious earthquake, overload or accident impact, the design of ductility must be given the same importance as the flexural strength. The aim of this investigation is to study the change in ductility of structural concrete flexural members during their exposure to limited cycles of repeated loading. Twenty full-scale beam specimens have been fabricated in to two identical groups; each group consisted of ten specimens. The first group was tested under monotonic static loading to failure and regarded as control beams, while the specimens of the second group were subjected to ten cycles of repeated loading with constant load interval, which ranged between 40% and 60% of ultimate load. S

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Publication Date
Thu Apr 08 1999
Journal Name
Abhath Al- Yarmouk [basic Sciences And Engineering]
Model for Predicting the Cracking Moment in Structural Concrete Members
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Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
Online Sumarians Cuneiform Detection Based on Symbol Structural Vector Algorithm
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The cuneiform images need many processes in order to know their contents
and by using image enhancement to clarify the objects (symbols) founded in the
image. The Vector used for classifying the symbol called symbol structural vector
(SSV) it which is build from the information wedges in the symbol.
The experimental tests show insome numbersand various relevancy including
various drawings in online method. The results are high accuracy in this research,
and methods and algorithms programmed using a visual basic 6.0. In this research
more than one method was applied to extract information from the digital images
of cuneiform tablets, in order to identify most of signs of Sumerian cuneiform.

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Publication Date
Wed Oct 23 2024
Journal Name
Polymers
Improving the Mechanical, Thermoelectric Insulations, and Wettability Properties of Acrylic Polymers: Effect of Silica or Cement Nanoparticles Loading and Plasma Treatment
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The acrylic polymer composites in this study are made up of various weight ratios of cement or silica nanoparticles (1, 3, 5, and 10 wt%) using the casting method. The effects of doping ratio/type on mechanical, dielectric, thermal, and hydrophobic properties were investigated. Acrylic polymer composites containing 5 wt% cement or silica nanoparticles had the lowest abrasion wear rates and the highest shore-D hardness and impact strength. The increase in the inclusion of cement or silica nanoparticles enhanced surface roughness, water contact angle (WCA), and thermal insulation. Acrylic/cement composites demonstrated higher mechanical, electrical, and thermal insulation properties than acrylic/silica composites because of their lowe

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