LAUSR

The density functional method with pseudopotentials are used to study the electron states of nanoparticles and nanostructured systems: chains, films, and three-dimensional nanosystems of titanium and zirconia. It is shown that all studied titanium nanosystems have the density of electronic states (DES) of the metallic type, but zirconia nanosystem demonstrates a dielectric energy gap in the vicinity of the Fermi level. The density of states of nanostructured titanium is close in shape to DES of the single crystal but has a smoother shape due to disordering of the atomic arrangement. The forbidden band width of the nanostructured zirconia is smaller as compared to the corresponding width in crystalline ZrO2, supposedly because of incomplete saturation of ionic bonds.