Thermodynamically accessible titanium clusters TiN, N = 2-32

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...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018-05, Vol.2 (2), p.13962-13973
Main Authors: 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, Woodley, Scott M
Format: Article
Language:English
Subjects:
Cluster analysis
Density functional theory
Genetic algorithms
Potential energy
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small Ti N ( N = 2-32) clusters.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp00406d