We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...

We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...

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...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

The integrated density of states (IDS) N(E) is the distribution function of a nonnegative measure ν, the density of states measure (DOS). This measure usually obtained as the weak infinite-volume limit of the local eigenvalue counting function for the system restricted to a finite-volume region. For Schrödinger operators with random potentials, the eigenvalue counting function for the finite-vo...

While metamaterials are often desirable for near-field functions, such as perfect lensing, or cloaking, they are often quantified by their response to plane waves from the far field. Here, we present a theoretical analysis of the local density of states near lattices of discrete magnetic scatterers, i.e., the response to near field excitation by a point source. Based on a pointdipole theory usi...