نتایج جستجو برای: Energy gap
تعداد نتایج: 791823 فیلتر نتایج به سال:
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
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 ...
abstract nowadaysphotovoltaic solar cells (pvs) areacknowledged the fastest growing energy technology in the word, however, they only account for only fraction of current global renewable energy capacity. it isrecognized that this incomplete market penetration has been largely a result of the technology’sexcessive cost. so researchers are trying to find innovative, economic way with theaim of ...
the effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at b3lyp/6-311++g**//b3lyp/6-31+g* level. the singlet-triplet energy gaps, δes-t , values for all the above speciesincrease through fluorinated up, δes-ts and δehomo–lumos support the stability of the singlet statesinspite of...
in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...
benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...
antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. chrysin-6-c-fucopyranoside and chrysin-3-malonyl-6-c-fucopyranoside are mono c-glycosyl derivativ...
A simple relation between the optical electronegativity, energy gap, refractive index and electronic polarizability is given for ternary chalcopyrite semiconductors. Energy gap has been evaluated from the optical electronegativity whereas refractive index and electronic polarizability values have been evaluated from the energy gap by proposing a linear relation between them. The calculated valu...
in this work, we have studied binding of clonidine drug (c9h9cl2n3) with zigzag single walled carbonnanotubes (swcnt) (5, 0) by theoretical methods of theory using gaussian 09 software package.binding energies, nmr parameters and homo- lumo gap energy were calculated. results frombinding energies indicate that it is possible thermodynamically to bind clonidine drug to swcnt.the calculated nmr p...
The heat transfer process from pellet to coolant is one of the important issues in nuclear reactor. In this regard, the fuel to clad gap and its physical and chemical properties are effective factors on heat transfer in nuclear fuel rod discussion. So, the energy distribution function of electrons with an energy about 0.5 MeV in fuel rod gap in Busherhr’s VVER-1000 nuclear reactor was investiga...
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