نتایج جستجو برای: electron charge density
تعداد نتایج: 793107 فیلتر نتایج به سال:
among the low–dimensional allotropes of carbon, nanotubes and graphene have attracted very much attention from nano–science and nanotechnology specialists. they have been proposed as building blocks in nanometer device engineering. however, these structures are not defect–free. in this thesis, we focused on defective carbon nanotubes and graphene, and studied the effect of couple of very common...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...
Topological analysis of the electronic charge density is introduced as a new tool for studying the electronic properties of the materials. In this method, the eigen values of the Hessian matrix of the electronic charge density as an scalar field are used to estimate the strength of the atomic bonds. We employ this method to study the half-metallic phase transition of MnAs in zinc blende structu...
p { margin-bottom: 0.1in; direction: rtl; line-height: 120%; text-align: right; }a:link { color: rgb(0, 0, 255); } In this paper, the reported experimental data related to electrical transport properties in bulk ZnO, ZnMgO/ZnO and ZnMgO/ZnO/ZnMgO single and double heterostructures were analyzed quantitavely and the most important scattering parameters on controlling electron concentratio...
Polyvinyl chloride supported silver molybdate composite material is used to develop by solution casting method. This membrane was characterized by various instrumental techniques such as Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA) and scanning electron microscopy (SEM) analyses. These characterizations are used to understand the functional groups,thermal sta...
first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...
When the electron density in a crystal or a quasicrystal is reconstructed from its Fourier modes, the global minimum value of the density is sensitively dependent on the relative phases of the modes. The set of phases that maximizes the value of the global minimum corresponds, by positivity of the density, to the density having the minimum total charge that is consistent with the measured Fouri...
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