نتایج جستجو برای: charge density
تعداد نتایج: 532561 فیلتر نتایج به سال:
in the present study we search potential of pt-decorated graphene (ptg) as a new nanostructure adsorbent for nitrous oxide (n2o) using density functional theory (dft). after fully relaxation of different possible orientations of n2o-ptg complex, we distinguished two optimized configurations for this system; 1- terminal n-side of gas is oriented towards pt so that the molecule axis is perpendicu...
Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...
Studies of phenomena such as charge, orbital and spin ordering in manganite has attracted much interest in recent years. These studies have been possible from an experimental point of view by the third generation synchrotron sources. X-ray with high flux density, tunable energy and polarization can be produced in synchrotron sources. Experiments have shown a resonant in peak intensity originat...
In this report, the distribution and deviation of electric field in the active medium of the TE CO2 laser has been investigated due to the injection of net electron charge beam as a plasma generator. Some parameters of system have been considered, such as density and mean-free-path of injected charge beam. The electric potential and electric field distribution have been simulated by solving the...
objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...
The relatively low power conversion efficiency (PCE) of quantum dot sensitized solar cells (QDSSCs) is attributed to charge recombination at the interfaces. Charge recombination process could be suppressed by coating the QD layer with a wide band gap semiconductor such as ZnS, which acts as a blocking layer between the QDs and hole transport material (HTM). In present study, to improve PCE of P...
We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...
We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
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