Thermodynamically accessible titanium clusters TiN, N = 2-32.
We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low 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 identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.
Lazauskas, T; Sokol, AA; Buckeridge, J; Catlow, CRA; Escher, SGET; Farrow, MR; Mora-Fonz, D; Blum, VW; Phaahla, TM; Chauke, HR; Ngoepe, PE; Woodley, SM
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