This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
The child realize that the meals time provide golden opportunities to get the attention the child needs. However, many difficulties that may appear about eating food can be avoided, if the family used the right way in dealing with this problem. The study aims, in this case, at searching for the reasons that lies behind the child's obstinacy in eating his food and the attempt to study some variables that is related to the research topic.
The results are summed up as follows:
- The number of the sample children is 3 of both sexes between the ages of 3 to 6 years
This research sought to present a concept of cross-sectional data models, A crucial double data to take the impact of the change in time and obtained from the measured phenomenon of repeated observations in different time periods, Where the models of the panel data were defined by different types of fixed , random and mixed, and Comparing them by studying and analyzing the mathematical relationship between the influence of time with a set of basic variables Which are the main axes on which the research is based and is represented by the monthly revenue of the working individual and the profits it generates, which represents the variable response And its relationship to a set of explanatory variables represented by the
... Show MoreThin films of vanadium oxide nanoparticles doped with different concentrations of europium oxide (2, 4, 6, and 8) wt % are deposited on glass and Si substrates with orientation (111) utilizing by pulsed laser deposition technique using Nd:YAG laser that has a wavelength of 1064 nm, average frequency of 6 Hz and pulse duration of 10 ns. The films were annealed in air at 300 °C for two hours, then the structural, morphological and optical properties are characterized using x-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) and UV-Vis spectroscopy respectively. The X-ray diffraction results of V2O5:Eu2O3 exhibit that the film has apolycrystalline monoclinic V2O5 and triclinic V4O7 phases. The FESEM image shows a h
... Show MoreThe 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.
Objectives: This study aims to evaluate the role of social media in promoting awareness of green university initiatives and assess the effectiveness of sustainability reports in engaging students at Baghdad University. In alignment with Sustainable Development Goal 12 (Responsible Consumption and Production),It seeks to provide recommendations for enhancing digital platforms for sustainability communication. Theoretical Framework: The study is grounded in the Green University Model, Social Media Engagement Theory, and the Sustainability Reporting Framework, which emphasize integrating sustainable practices in education, using digital platforms for community engagement, and leveraging sustainability reports for transparency and
... Show More This paper concerns with openness concept in contemporary learning environment, which ranges from physical characters to its relation with learning efficiency and its output. Previous literatures differ to clear the effect of openness on the engagement between learner within themselves, and with this kind of spaces. Engagement means: active participation, the ability of making dialogue, self-reflection and the ability to explore and communicate with them and
within learning space. Research roblem was: The lack of knowledge about the effect of Openness on learner engagement with learning spaces. The two concepts were applied on three types of learning spaces in the Department of the Architectu
HTH Ahmed Dheyaa Al-Obaidi,", Ali Tarik Abdulwahid', Mustafa Najah Al-Obaidi", Abeer Mundher Ali', eNeurologicalSci, 2023
A new Schiffbase derivative ligands [H4L1] and [H2L2] have been produced by condensed ophathaldehyde with ethylene diamine and [N1, N1'E, N1, N1'E)-N1, N1'-(1, 2-phenylenebis (methan-1-yl- 1ylidene)) diethane-1, 2-diamine] with 2-benzoyl benzoic acid. Schiffbase ligands have been separated and categorized by 1H, 13 C-NMR, (CHN) elemental analysis, UV-visible, mass spectroscopy and FTIR methods. Ten new coordination complexes were prepared and structurally diagnosed: [M(L1)Cl2] and [M2(L2)Cl2] where M(II) = Mn (II), Co(II), Ni(II), Cu(II) and Hg(II). The complexes have been typified by FTIR, UV-visble atomic absorption, molar conductance elemental analysis, and magnetic susceptibility. The details of the ligand (H4L1) compounds are getting a
... Show MoreType 2 diabetes mellitus which abbreviate as T2DM is a complex endocrine and metabolic disorder arisingfrom genetic and environmental factors interaction which in turn induce various degrees of insulin functionalalteration on peripheral tissues. Globally, T2DM has develop into a public health problem. Therefore, Thestudy included (75) patients(37 female and 38 males) suffering from T2DM who visit al-kadhimiya teachinghospital with age range 20-80 years and (70) as healthy controls with age range 20-70 years. All studiedgroups were evaluated CMV IgG by ELISA,B. urea, S. Creatinine, cholesterol and triglyceride the resultsshowed that B.urea, S.creatinine and serum cholesterol showed a non-significant differences between studiedgroup,
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