polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. they are only slightly soluble in water. they are very dangerous compounds in the environment. the single-walled carbon nanotube (swnt) is used for removal and conversion of anthracene to low-risk products. in this study, electron transfer between anthrac...

Wide band gap semiconductors doped by transition metals are attracting much attention in part because of possible ‘spintronics’ applications. Using pseudo-potential plane-wave calculations and density functional theory (DFT), we studied effects of doping Mn of various concentrations on the cubic silicon carbide structure (-SiC). Band structures and density of states (DOSs) were calculated for ...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

Herein, we quantitatively analyze the evolution of subgap density states (DOSs) for multilayered molybdenum disulfide (m-MoS 2 ) field effect transistors (FETs) with bilayered SiN xmlns:xlink="http://www.w3.org/1999/xlink">x /SiO gate dielectrics under positive bias stress (PBS) and negati...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...