Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been evaluated to investigate the structural and electronic properties of the […]
Nowadays, green chemistry and its advantages are generating interest of researchers toward ecofriendly biosynthesis of the metallic nanoparticles. In this research, a rapid, simple and green method was developed for the synthesis of silver nanoparticles using aqueous extract of Prangos ferulaceae leaves. The synthesized silver nanoparticles were characterized by UV-Vis spectroscopy, scanning electron microscopy (SEM), […]
Template synthesis is a powerful method for the preparation of nanoscale materials with specific size and shape. Cadmium oxide (CdO) nanoparticles were synthesized by using sodium dodecyl sulfate (SDS), Cd(OAc)2.2H2O and sodium hydroxide as starting materials. The sample was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM). The XRD pattern proves that the final […]
ZnO thin film of 80 nm thickness was deposited by the sol-gel spin coating method on SiO2/Si substrate and subsequently post-annealed at 500°C with a flow of oxygen for 60 min. Crystallographic structure of the sample was characterized by X-ray diffraction (XRD) method while a field emission scanning electron microscope (FESEM) was used to investigate […]
Recently, the demands for the production of many different types of plastic wastes are greatly growing that subsequently, lead to the serious challenges in environmental considerations. Since, these materials are rarely resolved by microorganisms, hence, their recycling to the useful materials is crucial. In the present study, we used a solution electrospinning technique to synthesize […]
Amitriptyline hydrochloride is a highly permeable active pharmaceutical ingredient (API). The function of these drugs is to block the reuptake of the neurotransmitters, norepinephrine and serotonin in the central nervous system. The nano-sized Amitriptyline (AT) imprinted polymer particles were synthesized successfully. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) […]
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) can be used to […]
In this study, different samples of Niobium and Vanadium co-doped titania thin films (5-10-15 mol% Nb and 5-10-15 mol% V) were prepared via sol−gel dip coating method, using niobium chloride as niobium precursor, ammonium metavanadate as vanadium precursor, and titanium (IV) butoxide (TBT) as titanium precursor. The effects of doping amount on the structural, optical, […]
The aim of this study is to obtain polysaccharide (Glucose, Fructose and Sucrose) stabilized superparamagnetic iron oxide nanoparticles (SPIONs) by Co-Precipitation method. As prepared iron oxide nanoparticles have been characterized by X-ray Diffraction (XRD), Fourier Transform infrared (FTIR) spectroscopy, UV–Vis NIR spectroscopy, High Resolution Transmission Electron Microscope (HRTEM) and Vibrating Sample Magnetometer (VSM). The average […]
In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. […]
