In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

The recent advances in the photorefraction of doped lithium niobate crystals are reviewed. Materials have always been the main obstacle for commercial applications of photorefractive holographic storage. Though iron-doped LiNbO3 is the mainstay of holographic data storage efforts, several shortcomings, especially the low response speed, impede it from becoming a commercial recording medium. Thi...

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is   a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorptio...

Biomimetic mineralization of vertical N-doped carbon nanotubes is demonstrated as a straightforward route for carbon-based mineral nanocomposites. The N-doped sites along the carbon nanotube backbone play the role of nucleation sites for mineralization.

Redox reaction [Fe(CN)6] 3– / [Fe(CN)6] 4– has been studied with a Single-Walled Carbon Nanotube (SWCNT)-coated Glassy Carbon Electrode (GCE), SWCNT-coated Gold Electrode (GE) and a lab-made SWCNT-TPLF (SWCNT-Thin-Paper-Like-Film) Electrode. The SWCNT-modified electrode has shown a well-defined redox peak compared to bare electrodes. Cyclic voltammetry was used in 50.0 × 10–3 M aqueous solution...

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

In this study Fe (III)-doped TiO2 nanoparticles were synthesized by sol-gel method at two atomic ratio of Fe/Ti, 0.006 and 0.034 percent. Then the photoactivity of them was investigated on degradation of phenol under UV (<380 nm) irradiation and visible light (>380 nm). Results showed that at appropriate atomic ratio of Fe to Ti (% 0.034) photoactivity of Fe(III)-doped TiO2 nanoparticles increa...

we evaluated the effect of fe/alumina catalyst contained different cadmium contents and two synthesis temperatures on producing carbon nanotubes by chemical vapor deposition of methane as a feedstock.  x-ray powder diffraction (xrd), n2 adsorption-desorption, scanning electron microscopy (sem), transmission electron microscopy (tem), raman spectroscopy and thermogravimetry analysis (tga) were u...

The photocatalytic splitting of water into hydrogen and oxygen using solar light is a potentially clean and renewable source for hydrogen fuel.(1,2) There has been extensive investigation into metal-oxide semiconductors such as TiO(2), WO(3), and Fe(2)O(3), which can be used as photoanodes in thin-film form.(3-5) Of the materials being developed for photoanodes, TiO(2) remains one of the most p...