نتایج جستجو برای: band structure electric and thermodynamics properties density functional theory
تعداد نتایج: 17326851 فیلتر نتایج به سال:
in this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andb3lyp method with 6-311++g** basis set. also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...
adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...
theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...
abstract translation has become a cultural act which plays a significant role in human life. with the emergence of functional translation theories, and skopos theory in particular, translation has been considered as a purposeful, interpersonal and intercultural activity which is produced for particular recipients and directed by a specific purpose. this purpose determines the translatio...
asymmetric membranes are widely used in many industrial membrane separation processes. the major advantage of membrane filtration over the conventional process is its ability to remove a wider spectrum of particles without using any chemicals. hollow fiber configuration offer many advantages over flat-sheet or tubular membranes. the spinning process of hollow fiber may look simple, yet it is te...
Electronic properties of CaTiO3 crystal in paraelectric and ferroelectric phases have been studied by first principles, using Hohenberg-Kohn-Sham density functional theory (DFT). In paraelectric phase the results show an indirect band gap of about 2eV at -R direction in the Brilluoin zone and a strong hybridization between Ti-3d an O-2P orbital. In ferroelectric phase a direct band gap of abo...
in this project, some new polyaspartimides, (pas)s, have been synthesized form michael addition reaction between new synthetic bismaleimide (bmi) and some aromatic diamines. a characteristic property of this polyaspartimides is a pendent carboxylic group, which introduced to these polymers from new bismaleimide. bismaleimides (bmi) is one of the interesting compounds, which can be self-polymeri...
Electronic properties for bcc Fe and hcp Co in bulk state and also Fe-Co alloy were calculated by quantum calculation based on density functional theory and pseudopotential method. Combination of Wannier function and Berry phase theory was used for calculation of anomalous Hall conductivity in above structures. It was seen that split of band by the spin orbit interaction, lying on the Fermi le...
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