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.
The novel groups of organic chromophores containing triphenylamine (TPA) (ATP-I to ATP-IV) have been constructed by structural modification of electron donors with substitution biphenyl and bipyridine rings inserting a π-linkage. Density functional theory (DFT) and time-dependent type of it (TD-DFT) have been operated to study results of donating ability of TPA and spacer on absorption, geometrical, photovoltaic, and energetic attributes of these sensitizers. Structural attributes have been revealed that incorporation of TPA, acceptor and π bridge include a perfect coplanar conformation in TPA-III. Based on frequency computations and ground-state optimization, bandgap (Eg) energy, ELUMO, EHOMO have been determined. For enlightening maximu
... Show MoreCelery and coriander are vastly applied in modern medicine and traditionally because various medicinal and nutritional benefits depend on their medicinal characteristics. The study aimed to detect, isolate and compare extracts contents of phenolic acids (caffeic and p-coumaric acids) in ethyl acetate fraction of fresh and dry aerial parts of coriander (Coriandrum sativum L.) and celery (Apium graveolens L.) of the Apiaceae family. The extraction of these constituents was carried out by maceration method using 70% ethanol and fractionation was done by using petroleum ether, and ethyl acetate. The existence of caffeic and p-coumaric acids in aerial part extracts of two plants was identified by thin-layer chromatography (TLC) and high-
... Show MoreThe effect of metal nanoparticles on the anaerobic digestion of sludge and the sludge bacterial community are still not well-understood, and both improvements and inhibitions have been reported. This study investigated the impact of 2, 10, and 30 mg/g TS silver and copper oxide nanoparticles (AgNPs and CuONPs) on the mesophilic anaerobic digestion of sludge and the bacterial community structure. The reactors were monitored for changes in tCOD, sCOD, TS, VS, biogas generation, and cell viability. Also, the relative abundance and taxonomic distribution of the bacterial communities were analyzed at the phylum and genus levels, including the genera involved in anaerobic digestion. Both AgNPs and CuONPs exhibited some inhibition on anaer
... Show MoreThe study seeks to determine the levels of credit structure (independent variable) depending on its components (loans, credit disseminate, other facilities) To get the eight patterns of the structure of bank credit for the purpose of assessing the relationship between changes in levels of each style of structure credit (increase or decrease) and reflected in maximizing the value of the Bank(The adopted a measured variable depending on the approximate equation of simple Tobin's Q) to determine the style that achieves the highest value of the Bank, to take advantage of it in management, planning and control by knowing the strengths and weaknesses of the historical distribution of the facilities . the sample of the
... Show MoreComplex-valued regular functions that are normalized in the open unit disk are vastly studied. The current study introduces a new fractional integrodifferential (non-linear) operator. Based on the pre-Schwarzian derivative, certain appropriate stipulations on the parameters included in this con-structed operator to be univalent and bounded are investigated and determined.
The aim of the study was to investigate the effect of magnetized water on the histological structure of heart, lung and spleen. For this purpose, twenty five albino rats were divided into five equal groups, the first group was considered as control group. The other groups were given magnetized water with intensity of 250, 750, 1000, 1500 gause every day for 30 days. Then the animals were sacrificed and the histological change on heart, lung and spleen was studied. Histopathology of heart in rats treated with magnetic water with intensity of 250, 750, 1000, 1500 gause showed no clear pathological lesion. Lung section of rats treated with 250 gause of magnetic water showed no pathological lesion, while lung section belongs to rats group given
... Show MoreIn this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO2 heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO2 interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO2 heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the
Big data analysis is essential for modern applications in areas such as healthcare, assistive technology, intelligent transportation, environment and climate monitoring. Traditional algorithms in data mining and machine learning do not scale well with data size. Mining and learning from big data need time and memory efficient techniques, albeit the cost of possible loss in accuracy. We have developed a data aggregation structure to summarize data with large number of instances and data generated from multiple data sources. Data are aggregated at multiple resolutions and resolution provides a trade-off between efficiency and accuracy. The structure is built once, updated incrementally, and serves as a common data input for multiple mining an
... Show MoreWhat distinguishes the athlete in dealing with all stimuli is the ability to understand the cognitive rules through which he acts and directs behavior through thinking and regular planning methods in dealing with the environment in a realistic manner, and this comes through techniques and means based on modernity in obtaining information that makes the athlete arrange in His memory is the programs that are the most important crutch for relying on when he asks for them in applying and executing the skill assignment. One of the enhancers of awareness of variables is the ability of coaches to provide openness in modern ideas to find solutions, through which the player can sense and interpret events and produce outputs for quick and successful
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