The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) 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 pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...

  A theoretical density functional theory (DFT) study was performed on a series of the neutral N-phenylthiourea substituents (p-OC2H5, p-CH3, m-CH3, H, p-Cl, p-Br, m-Cl, and p-NO2) as the sensor of acetate and fluoride anions. The hydrogen bond character was analyzed as a scale ...

Novel method doped carbon with nanoparticle Cr2O3 and thin film has been studied in much thought in wavelength range, the doping can help new excellent physical and chemical properties for carbon, this application has a semiconductor feature. Nanocomposite thin film deposited on copper and glass substrates have been created by utilizing Spray Pyrolysis method. The prec...

The electronic structure and especially the band gap of Sin clusters (n = 3–45 atoms) is studied by photoelectron spectroscopy. Contrary to expectations of quantum conf nement, almost all clusters studied here have a band gap smaller than that of crystalline Si or even display a continuous (metallic) density of states. We attribute this to covalent bond formation analogous to the reconstruction...