نتایج جستجو برای: electron energy level
تعداد نتایج: 1920690 فیلتر نتایج به سال:
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
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 ...
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...
nanotechnology is a general term which is related with field of all advanced science term that generally predicates with all modern technologies which consider nanoscales. improvement in the quality of products by adding some nanoparticles and study of their behavior in the presence of these nanoparticles have been obtained in many researches. on the other hand numerous demands for sowing ...
Although self-assembled quantum dots are grown on wetting layers, most simulations exclude the wetting layer. The neglected effects on the electronic structure of a pyramidal InAs quantum dot embedded in a GaAs matrix are investigated based on the effective one electronic band Hamiltonian, the energy and position dependent electron effective mass approximation, and a finite height hard-wall 3D ...
چکیده ندارد.
in this thesis,spin dependend transport and electron transport through of ng/sg(graphene/ superconductor graphen) are studied in the junction of ng/fgt/sg. due to andreev reflection conductance increases in the presence of superconductor graphene.also, by applying a voltage gate on a superconductor, fermi level shifts and the conductance is independent of ferromagnatic substrate. also, the cond...
Energy gaps, AXsar (X=E, H and G) (AX.,.,-=lia,„,,,InrX“dpka,) between single (s) and triplet (I) states werecalculated at B3LTP/6-3 I 1.HO" level of theory. Our results showed that electron donating substituents(G = -NHz, -OH. -CH), -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawingsubstiluents (G -CF2. and -NO:) lead to decrease the singlet-triplet energy gaps of Ar -...
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