Publications [#338376] of Volker Blum

Journal Articles

1. 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, Thermodynamically accessible titanium clusters TiN, N = 2-32., Physical Chemistry Chemical Physics : Pccp, vol. 20 no. 20 (May, 2018), pp. 13962-13973, Royal Society of Chemistry (RSC) [doi]
   (last updated on 2023/06/01)

   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.