Thermodynamically accessible titanium clusters Ti_N, N = 2–32

Tomas Lazauskas; Alexey A. Sokol; John Buckeridge; C. Richard A. Catlow; Susanne G.E.T. Escher; Matthew R. Farrow; David Mora-Fonz; Volker W. Blum; Tshegofatso M. Phaahla; Hasani R. Chauke; Phuti E. Ngoepe; Scott M. Woodley

doi:10.1039/c8cp00406d

Thermodynamically accessible titanium clusters Ti_N, N = 2–32

Tomas Lazauskas, Alexey A. Sokol, John Buckeridge, C. Richard A. Catlow, Susanne G.E.T. Escher, Matthew R. Farrow, David Mora-Fonz, Volker W. Blum, Tshegofatso M. Phaahla, Hasani R. Chauke, Phuti E. Ngoepe, Scott M. Woodley

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20 Citations (Scopus)

Abstract

We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small Ti_N (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.

Original language	English
Pages (from-to)	13962-13973
Number of pages	12
Journal	Physical Chemistry Chemical Physics
Volume	20
Issue number	20
DOIs	https://doi.org/10.1039/c8cp00406d https://doi.org/10.1039/C8CP00406D
Publication status	Published - 30 Apr 2018
Externally published	Yes

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10.1039/C8CP00406DLicence: CC BY 4.0

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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., Ngoepe, P. E., & Woodley, S. M. (2018). Thermodynamically accessible titanium clusters Ti_N, N = 2–32. Physical Chemistry Chemical Physics, 20(20), 13962-13973. https://doi.org/10.1039/c8cp00406d, https://doi.org/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.",

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year = "2018",

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doi = "10.1039/c8cp00406d",

language = "English",

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T1 - Thermodynamically accessible titanium clusters Ti_N, N = 2–32

AU - Lazauskas, Tomas

AU - Sokol, Alexey A.

AU - Buckeridge, John

AU - Catlow, C. Richard A.

AU - Escher, Susanne G.E.T.

AU - Farrow, Matthew R.

AU - Mora-Fonz, David

AU - Blum, Volker W.

AU - Phaahla, Tshegofatso M.

AU - Chauke, Hasani R.

AU - Ngoepe, Phuti E.

AU - Woodley, Scott M.

PY - 2018/4/30

Y1 - 2018/4/30

N2 - 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.

AB - 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.

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U2 - 10.1039/c8cp00406d

DO - 10.1039/c8cp00406d

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SN - 1463-9076

VL - 20

SP - 13962

EP - 13973

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 20

ER -

Thermodynamically accessible titanium clusters Ti_N, N = 2–32

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