Thermodynamically accessible titanium clusters Ti_N, N = 2–32

Journal article

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. and Woodley, S.M. (2018). Thermodynamically accessible titanium clusters Ti_N, N = 2–32 . Physical Chemistry Chemical Physics. 20, pp. 13962-13973. https://doi.org/10.1039/C8CP00406D
AuthorsLazauskas, 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. and Woodley, S.M.
Abstract

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.

Year2018
JournalPhysical Chemistry Chemical Physics
Journal citation20, pp. 13962-13973
PublisherRoyal Society of Chemistry (RSC)
Digital Object Identifier (DOI)https://doi.org/10.1039/C8CP00406D
Web address (URL)https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP00406D#!divAbstract
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Print30 Apr 2018
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Accepted30 Apr 2018
Deposited22 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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