A first principles study on predicting the low-energy structure and electronic properties of zirconium nitride nanoclusters.

Zirconium nitride (ZrN) is a promising alternative to plasmonic applications nowadays. This report obtains some global minima systems of ZrN nanocluster using ab-initio molecular dynamics simulation. The electronic properties of these structures were analyzed in terms of the density of states plots. The obtained properties were compared with the already reported bulk ZrN system. It was observed that the nanoclusters geometries tend towards the bulk counterpart in terms of Zr-N bond length and show similar results in the case of the conductivity of the systems. [ABSTRACT FROM AUTHOR]