Structural and electronic properties of titanium nitride small nanocluster geometries

Titanium nitrides (TiN) hold the characteristics of alternatives to the noble metals in the field of plasmonics. The bulk TiN has been studied rigorously both experimentally and theoretically by the researchers, but no reports on small TiN nanocluster geometries to the best of our knowledge. Nanoclusters are lower-dimensional structures possessing exciting properties. They are highly reactive compounds whose properties change with a slight change in composition or concentration. Here we have determined the low energy geometries of TiN nanocluster systems with the help of ab-initio molecular dynamics (AIMD) and thereafter studied their electronic properties. All the calculations were carried out using Vienna ab-initio simulation package (VASP) in the domain of density functional theory (DFT).