Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
Eight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V.
... Show MoreThe limitations of wireless sensor nodes are power, computational capabilities, and memory. This paper suggests a method to reduce the power consumption by a sensor node. This work is based on the analogy of the routing problem to distribute an electrical field in a physical media with a given density of charges. From this analogy a set of partial differential equations (Poisson's equation) is obtained. A finite difference method is utilized to solve this set numerically. Then a parallel implementation is presented. The parallel implementation is based on domain decomposition, where the original calculation domain is decomposed into several blocks, each of which given to a processing element. All nodes then execute computations in parall
... Show MoreThe research aims to identify the level of balance in the architectural thought influenced by the rational type human consciousness, the materialistic based on the Empirical type, moral based on human experience as source of knowledge.
This was reflected in architecture in the specialized thought that the mind is the source of knowledge which explains the phenomena of life. The rational approach based on objectivity and methodology in (Form Production), the other approach is based on subjectivity in form production (Form Inspiration).
The research problem is that there is imbalance in the relationship between the rational side and the human experience in architecture, which led into imbalance between theo
... Show MoreThe eaction of 2 4 .6-trihydroxyactophenonemonohydra1e with
l hydr.azine monohydrate was realized ti·nder reflu.(( in methanol and i:l.
Jew drops of glacial acetic acid we.re added to give lhe'(int rmediate)
2-(1hydr pno-ctbyt)-benzcne-·1.3.5-r:Qql, which reacted wittl
saEcy.laldehyde. jn methm)ql to gjy;e 'a new :tyRe CNzOi) Ligand (H:flL]
f(2-{1-[(2-=bydroxy-bertzylide·ne)-bydrazqoo,J-e·thy.1}bcnze·neJ ;3·,5
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The research deals with a modern concept in its applications and the studies it deals with, as the concept of urban densification is one of the most recent sustainable development strategies for cities.
Studies looking at the relationship between condensation and viability show mixed results. This study sheds light on how the built environment of dense urban areas affects the perceived quality of life of the population. How to enhance acceptance of dense life is an important question to investigate.
Adopting the concept of urban densification in city planning policies to be more sustainable and livable is of great importance by achieving efficient use of urban land and limiting urban sprawl, as well as reducing the
... Show MoreThe reaction oisolated and characterized by elemental analysis (C,H,N) , 1H-NMR, mass spectra and Fourier transform (Ft-IR). The reaction of the (L-AZD) with: [VO(II), Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)], has been investigated and was isolated as tri nuclear cluster and characterized by: Ft-IR, U. v- Visible, electrical conductivity, magnetic susceptibilities at 25 Co, atomic absorption and molar ratio. Spectroscopic evidence showed that the binding of metal ions were through azide and carbonyl moieties resulting in a six- coordinating metal ions in [Cr (III), Mn (II), Co (II) and Ni (II)]. The Vo (II), Cu (II), Zn (II), Cd (II) and Hg (II) were coordinated through azide group only forming square pyramidal
... Show MoreThe preparation and spectral characterization of complexes for Co(II), Ni(II), Cu(II), Cd(II), Zn(II) and Hg(II) ions with new organic heterocyclic azo imidazole dye as ligand 2-[(2`-cyano phenyl) azo ]-4,5-diphenyl imidazole ) (2-CyBAI) were prepared by reacting a dizonium salt solution of 2-cyano aniline with 4,5-diphenyl imidazole in alkaline ethanolic solution .These complexes were characterized spectroscopically by infrared and electronic spectra along with elemental analysis‚ molar conductance and magnetic susceptibility measurements. The data show that the ligand behaves a bidantate and coordinates to the metal ion via nitrogen atom of azo and with imidazole N3 atom. Octahedral environment is suggested for all metal complex
... Show MoreThe synthesis of [1,2-diaminoethane-N,N'-bis(2-butylidine-3- onedioxime)] [II2L] and its cobalt(II), nickel(II), copper(II), palladium(II), platinum(II, IV), zinc(II), cadmium(II) and mercury(II) complexes is reported. The compounds were characterised by elemental analyses, spectroscopic methods [I.R, UV-Vis, ('H NMR. and EI mass for H2L)], molar conductivities, magnetic moments. I.R. spectra show that (H2L) behaves as a neutral or mononegative ligand depending on the nature of the metal ions. The molar conductance of the complexes in (DMSO) is commensurate with their ionic character. On the basis of the above measurements, a square planar geometry is proposed for NOD, Pd(II), and Pt(II) complexes, and an octahedr-al structure with trans
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