Thermodynamically accessible titanium clusters Ti_N, N = 2–32
- Lazauskas, T.
- Sokol, A.A.
- Buckeridge, J.
- Catlow, C.R.A.
- Escher, S.G.E.T.
- Farrow, M.R.
- Mora-Fonz, D.
- Blum, V.W.
- Phaahla, T.M.
- Chauke, H.R.
- Ngoepee, P.E.
- Woodley, S.M.
- Lazauskas, T.
- Sokol, A.A.
- Buckeridge, J.
- Catlow, C.R.A.
- Escher, S.G.E.T.
- Farrow, M.R.
- Mora-Fonz, D.
- Blum, V.W.
- Phaahla, T.M.
- Chauke, H.R.
- Ngoepee, P.E.
- Woodley, S.M.
DOIAbstract
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 morphologi...
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