  Quasi one-dimensional nanoribbons are excellent candidates for
nanoelectronics, therefore here we investigate by means of density functional
theory the structure and electronic properties of a new kind of 1D ribbons,
namely: centered honeycomb NiSe2 nanoribbons. Depending on the crystallography
and atomic composition of the edges, these ribbons can belong to one of six
(two) zigzag (armchair) families. In the zigzag families, after edge
reconstruction, all the bare ribbons are metallic. The influence of edge
hydrogen passivation produces band gaps in two of the six families. For the
armchair nanoribbons, the geometrical reconstruction leads to semiconductors
with small band gap and the hydrogen passivation of the edges increases the
band gap up to ~0.6 eV.
