Structure, stability and electronic properties of zirconium nitride nanoclusters

Zirconium nitride (ZrN) is an industrial material having very high melting point, hardness and chemical stability. Compared to the bulk ZrN, its nanoclusters (NCs) are rarely explored. In this report, we generate a few ZrN NCs using ab initio molecular dynamics simulation. We investigate their electronic properties in terms of Bader charge, electron localization function and density of states. The obtained results are compared with their bulk counterpart. We also study the static and dynamical stability of the NCs with the help of binding energy, density of states and phonon dispersion spectra. The electron localization function of bulk ZrN is reported here for the first time to better understand its often confusing bonding behaviour.