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Transition metal nanoclusters have attracted a significant attention in both theoretical and experimental studies due to their unique properties such as structural, electronic and magnetic. These properties are distinct, size dependent and ranges between those of bulk and single-particle species. Some of the systems sizes have been experimentally synthesized, which enables direct theory-experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems. Often, the size dependence of their HOMO-LUMO (H-L) gap, optical properties, magnetic properties, etc., is of interest. In this study, we have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2–32) clusters. Lowest energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange-correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank–Kasper polyhedra. We identified centres of coordination, which act as centres of bulk nucleation in medium-sized clusters and determine the morphological features of the cluster. Molecular dynamics simulations were performed in order to investigate the impact of thermal agitation on the TiN (N = 7, 13, 17, 32, 57, 80 and 89). The calculations were carried out at 300 – 2400 K. The interatomic interactions for vacuum and inert gas environment were modelled using Gupta and Leonard-Jones potentials as implemented within the classical molecular dynamics simulation software DL_POLY. The total potential energy, radial distribution functions (RDF), diffusion coefficient, mean square displacement and density profiles were examined to study the structur, University of Limpopo (UL) University College London (UCL) Royal Society Newton’s Grant (NA140447) National Research Foundation (NRF) Titanium Centre of Competence (TiCoC)