Lazauskas, T;
Sokol, AA;
Buckeridge, J;
Catlow, CRA;
Escher, SGET;
Farrow, MR;
Mora-Fonz, D;
... Woodley, SM; + view all
(2018)
Thermodynamically accessible titanium clusters TiN, N = 2-32.
Physical Chemistry Chemical Physics : PCCP
10.1039/c8cp00406d.
(In press).
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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.
| Type: | Article |
|---|---|
| Title: | Thermodynamically accessible titanium clusters TiN, N = 2-32 |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c8cp00406d |
| Publisher version: | http://doi.org/10.1039/c8cp00406d |
| Language: | English |
| Additional information: | This journal is © the Owner Societies 2018. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10048709 |
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