Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have stronger directional bonds that in their bulk structure. The surface states are found to be mostly non-degenerated because of the effect of surface discontinuity and the existence of oxygen atoms. Valence and conduction bands are found to be wider on the surface due to the splitting of energy levels due to the existence of oxygen atoms. The present method can be used to investigate the electronic structure of bulk, surface and nanocrystals.
BACKGROUND: Sickle cell nephropathy, a heterogeneous group of renal abnormalities resulting from complex interactions of sickle cell disease (SCD)-related factors and non-SCD phenotype characteristics, is associated with an increased risk for morbidity and mortality. AIMS: The aims of this study were to determine the frequency of microalbuminuria (MA) among pediatric patients with SCD and to determine risk factors for MA among those patients. SUBJECTS AND METHODS: A case–control study was carried out on 120 patients with SCD, 2–18 years old, registered at Basrah Center for Hereditary Blood Diseases, and 132 age-and sex-matched healthy children were included as a control group. Investigations included complete blood panel, blood urea, se
... Show MoreIs the subject of the financial structure of the most important topics for which she received the interests of scientific research in the field of financial management , as it emerged several theories about choosing a financial structure appropriate for the facility and behavior change funding them , and in spite of that there is no agreement on a specific theory answer various questions in this regard , and a special issue of the financial structure optimization.
The objective of the research was to identify the most important theories of the structure of modern financial theory has been to focus on the capture of financial firms in two different stages of their life cycle , so-called growth and ma
... Show More
(3)
Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
... Show More
(27)
(25)
Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption
... Show MoreThis research was distributed into two sections, the first section was concerned with the concept of value for De Saussair and its methodological impact on his linguistic structural conceptions with respect of the distinction between synchronism and diachronism, the value role of linking function between the sounds and the though, the basing of his theoretical conception on the language being a form and not a material according to this principle and the value impact on the demonstration that the linguistic element acquires its functional importance from the relations inside the language system. It also stopped at the methodological impact of value on defining the analytical linguistic unit and the value role in semantics through the prin
... Show More
(8)
(7)
(1)
This research aims at identifying the communicative habits and content reflections on the communication process, especially the young audience which is one of the main group for whom the announcements are made. Because young people face life with passion and aspiration making them respond to each effect used by the media in the design of the advertising using all the effective techniques, attractive methods for young children like depending on drama, technical tricks, music and logos easily to be remembered and responded to the desires of the young in their entertainment. This research also aims at identifying the impact of the internet as a channel of commercial advertising on the purchasing behavior of young people at the universities
... Show More