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Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water

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Publication Date
Mon Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Annealing Temperatures on the Structural and Optical Properties of ZnO and ZnO:Al Thin Films Prepared By Thermal Evaporation Technique
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 We studied the changing of structural and optical properties of pure and Aluminum-doped ZnO thin films prepared by thermal evaporation technique on glass substrates at thickness (800±50)nm with changing of annealing temperatures ( 200,250,300 )℃ for one hour. The investigation of (XRD) indicates that the pure and doped ZnO thin films were polycrystalline of a hexagonal wurtzite structure with preferred orientation along (002) plane. The grain size was decreased with doping before annealing, but after annealing the grain size is increasing with the increase of annealing temperature for pure film whereas for the doped films with ratios 1 %, 2 % we found that the grain size is larger than that before annealing. The grain size

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
CMC Determination and Thermodynamic Micellisation Of NPE Surfactant In Aqueous And CH3OH – H2O Solvents
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The critical micelle concentration (CMC) of nonylphenolethoxylate (NPE) surfactant has been determined by measuring the surface tension as a function of the molar concentration of the surfactant in aqueous and binary mixture of water + methanol solutions at a temperature range from 20?C to 35?C. The interfacial parameters ?max, Amin, ?cmc and ?G?ads were calculated. The results indicate that the CMC increases as the temperature increases and that the addition of methanol the CMC decreases. The thermodynamic parameters such as standard Gibbs free energy (?G?), enthalpy (?H?), and entropy (?S?) of micellization were estimated using the change of CMC with temperature. The enthalpy – entropy compensation behavior of the surfactant was evaluat

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Publication Date
Tue Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Biosorption of Lead, Cadmium, and Zinc onto Sunflower Shell: Equilibrium, Kinetic, and Thermodynamic Studies
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The present study deals with the application of an a bundant low cost biosorbent sunflower shell for metal ions removal. Lead, Cadmium and Zinc were chosen as model sorbates. The influences of initial pH, sorbent dosage, contact time, temperature and initial metal ions concentration on the removal efficiency were examined. The single ion equilibrium sorption data were fitted to the non-competitive Langmuir and Freundlich isotherm models. The Freundlich model represents the equilibrium data better than the Langmuir model. In single, binary and ternary component systems,Pb+2 ions was the most favorable component rather than Cd+2 and Zn+2 ions. The biosorption kinetics for the three metal ions followed the p

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Publication Date
Mon Apr 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fabrication of Photodetector and Study of Its Structural and Optical Properties of Cadmium Oxide Thin Films Prepared by Vacuum Thermal Evaporation Method
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     The fabricated Photodetector n-CdO /-Si factory thin films Altboukaraharara spatial silicon multi- crystallization of the type (n-Type) the deposition of a thin film of cadmium and at room temperature (300K) and thickness (300 ± 20nm) and the time of deposition (1.25sec) was antioxidant thin films cadmium (Cd) record temperature (673k) for one hour to the presence of air and calculated energy gap optical transitions electronic direct ( allowed ) a function of the absorption coefficient and permeability and reflectivity by recording the spectrum absorbance and permeability of the membrane record within the wavelengths (300 1100nm). was used several the bias ranged between 1-5 Volts. The results showed that this

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Publication Date
Tue Apr 01 2014
Journal Name
Structural Science, Crystal Engineering And Materials
Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine
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The crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the st

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Scopus
Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Physiological and Hormonal Effects of Titanium Dioxide Nanoparticles on Thyroid and Kidney Functions
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           Titanium dioxide nanoparticles (TiO2 NPs) are generally used in different types of applications such as the industry of plastics, paper industry, paints, toothpaste, cosmetics, sunscreens, and in various lifestyles, because of the vast range of applications and our daily exposure to these nanoparticles and a lack of information on animal and human health this study was designed to reveal dose and time-dependent effects of TiO2-NPs on the thyroid gland and kidney functions in male rats.

For this study 54, Sprague-Dawley albino adult male rats were classified into three main groups each of 18 rats treated for a particular duration (1,2, and 4) weeks respectively. Each group was subdivided i

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Publication Date
Sat Oct 01 2022
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Preparation and study effect of vacuum annealing on structure and optical properties of AgCuInSe<inf>2</inf> thin film
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Publication Date
Wed Feb 01 2012
Journal Name
International Review Of Physics (e-journal) (irephy)
Some structural properties studying of porous silicon preparing by photochemical etching
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

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Crossref
Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Equilibrium and Thermodynamic Studies of Reactive Orange Dye Biosorption by Garden Grass
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The present study aims to evaluate the biosorption of reactive orange dye by using garden grass. Experiments were carried out in a batch reactor to obtain equilibrium and thermodynamic data. Experimental parameters affecting the biosorption process such as pH, shaking time, initial dye concentrations, and temperature were thoroughly examined. The optimum pH for removal was found to be 4. Fourier transform infrared spectroscopy analysis indicated that the electronegative groups on the surface of garden grass were the major groups responsible for the biosorption process. Four sorption isotherm models were employed to analyze the experimental data of which Temkin and Pyzhey model was found to be most suitable one. The maxim

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