نتایج جستجو برای: density of states dos
تعداد نتایج: 21340449 فیلتر نتایج به سال:
The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...
abstract chickpea is weak in competition of weeds that damages to it at between 40 t0 60 percent. kermanshah province is one of the most important region for chickpea fields in iran. for these reosons, weed management is necessary in this crop. in order to evaluate of herbicides and stubble control on broad leave weeds control in chickpea. experiment was conducted in agricultural research stat...
We measured the density of vibrational states (DOS) and the specific heat of various glassy and crystalline polymorphs of SiO2. The typical (ambient) glass shows a well-known excess of specific heat relative to the typical crystal (α-quartz). This, however, holds when comparing a lower-density glass to a higher-density crystal. For glassy and crystalline polymorphs with matched densities, the D...
The density of states (DOS) of crystalline silicon changes with the introduction of dopants due to the formation of an impurity band and band tails. Until now, the DOS of undoped silicon has been used to model silicon devices, regardless of the doping level. This approximation may not be satisfactory for the emitter and back surface field regions of silicon solar cells. Therefore, we measured t...
in this study, the effects of oleothermal modification on physical and mechanical peroperties of fir wood (abeis sp.) blocks were examined. at first, some blocks of fir wood with 5 × 20 × 120 cm dimensions were prepared. the blocks were treated in soybean oil. the effects of 3 factors such as treatments temperature (180and 200 °c), holding time (12 and 15 h) and initial moisture content of wood...
A semi-analytical extraction method of interface and bulk density of states (DOS) is proposed by using the low-frequency capacitance-voltage characteristics and current-voltage characteristics of indium zinc oxide thin-film transistors (IZO TFTs). In this work, an exponential potential distribution along the depth direction of the active layer is assumed and confirmed by numerical solution of P...
abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...
To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the...
Highly crystalline and pure lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) nanomaterials were synthesized by hydrothermal method and characterized by PXRD technique. The changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using SEM technique. The UV-Vis and photoluminescence spectra of the compounds were studied. Th...
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