Thermodynamically accessible titanium clusters TiN, N = 2-32.

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • 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

Published Date

  • May 2018

Published In

Volume / Issue

  • 20 / 20

Start / End Page

  • 13962 - 13973

PubMed ID

  • 29744486

Electronic International Standard Serial Number (EISSN)

  • 1463-9084

International Standard Serial Number (ISSN)

  • 1463-9076

Digital Object Identifier (DOI)

  • 10.1039/c8cp00406d


  • eng