Sharif Digital Repository

Pressure dependence of the onsite Coulomb interactions of the BaFe2As2 has been studied by employing the constrained random phase approximation within first-principle calculations. Analyzing total and projected density of states, a pseudogap is found for dxy band at the energy roughly 0.25 eV higher than the Fermi level. Also, by applying pressure the spectral weight of the dxy orbital vanishes while other orbitals remain metallic. The different screening channels, as discussed in four different models, affect significantly on the Hubbard U while the Hund J remains almost unchanged. The average onsite bare and partially and fully screened Coulomb interactions increase with different rates... 

In this paper, we present a study on the contribution of silicon nanocrystals to the electrical transport characteristics of large (100 μm × 100 μm) and small (100 nm × 100 nm) metaloxide-semiconductor (MOS) capacitors at room temperature. A layer of silicon nanocrystals is synthesized within the oxide of these capacitors by ultra-low energy ion implantation and annealing. Several features including negative differential resistance (NDR), sharp current peaks and random telegraph signal (RTS) are demonstrated in the current-voltage and current-time characteristics of these capacitors. These features have been associated to charge storage in silicon nanocrystals and to the resulting Coulomb... 

Aggregation of the natively unfolded protein α-synuclein (α-syn) is key to the development of Parkinson's disease (PD). Some nanoparticles (NPs) can inhibit this process and in turn be used for treatment of PD. Using simulation strategies, we show here that α-syn self-assembly is electrostatically driven. Dimerization by head-to-head monomer contact is triggered by dipole-dipole interactions and subsequently stabilized by van der Waals interactions and hydrogen bonds. Therefore, we hypothesized that charged nano-objects could interfere with this process and thus prevent α-syn fibrillation. In our simulations, positively and negatively charged graphene sheets or superparamagnetic iron oxide... 

A film composed of carbon nanoparticles and poly(diallyldimethylammonium chloride) or CNP-PDDAC is formed in a layer-by-layer deposition process at tin-doped indium oxide (ITO) substrates. Excess positive binding sites within this film in aqueous phosphate buffer at pH 9.5 are quantified by adsorption of iron(III)phthalocyanine tetrasulfonate and indigo carmine. Both anionic redox systems bind with Langmuirian characteristics (K ≈ 105 mol-1 dm3) and show electrochemical reactivity throughout the film at different thicknesses. Therefore, the electrical conductivity in CNP-PDDAC films is good and the positive binding sites are approximately 140 pmol cm-2 per layer. Structural instability of...