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Thermodynamically accessible titanium clusters TiN, N = 2–32

Lazauskas, Tomas, Sokol, Alexey A., Buckeridge, John, Catlow, C Richard A, Escher, Susanne G. E. T., Farrow, Matthew R., Mora-Fonz, David, Blum, Volker W., Phaahla, Tshegofatso M., Chauke, Hasani R., Ngoepe, Phuti E. and Woodley, Scott M. 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20 , pp. 13962-13973. 10.1039/C8CP00406D

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Cardiff Catalysis Institute (CCI)
Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: Royal Society and EPSRC
Date of First Compliant Deposit: 11 June 2018
Date of Acceptance: 30 April 2018
Last Modified: 12 Jun 2018 11:15
URI: http://orca-mwe.cf.ac.uk/id/eprint/112165

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