Issue 20, 2018

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.

Graphical abstract: Thermodynamically accessible titanium clusters TiN, N = 2–32

Article information

Article type
18 Jan 2018
30 Apr 2018
First published
30 Apr 2018
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2018,20, 13962-13973

Thermodynamically accessible titanium clusters TiN, N = 2–32

T. Lazauskas, A. A. Sokol, J. Buckeridge, C. R. A. Catlow, S. G. E. T. Escher, M. R. Farrow, D. Mora-Fonz, V. W. Blum, T. M. Phaahla, H. R. Chauke, P. E. Ngoepe and S. M. Woodley, Phys. Chem. Chem. Phys., 2018, 20, 13962 DOI: 10.1039/C8CP00406D

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