Low-energy structures and electronic properties of small titanium nitride nanoclusters

Some small nanoclusters of plasmonically superior titanium nitride are generated using ab initio molecular dynamics simulation under the regime of density functional theory. The global minima structures of TiN lack symmetry in the local environment as compared to the bulk counterpart. Electronic properties, namely Bader charge, electron localization function, and density of states, help us to have a deeper understanding of these nanoclusters. In all the calculations, bulk TiN has been taken as a reference to compare the properties. It has been observed that with an increasing number of atoms in the nanoclusters, they tend to show properties similar to bulk TiN, indicating that they might as well be used as plasmonic materials.