期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 20, 页码 13962-13973出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp00406d
关键词
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资金
- Royal Society Advanced Fellowship Newton Grant [NA140447]
- EPSRC [EP/K038958/1, EP/I03014X, EP/K016288/1, EP/L000202]
- UCL Faraday and Grace high performance computing facilities
- UCL Research computing platforms services
- EPSRC [EP/I03014X/1, EP/L000202/1, EP/K016288/1, EP/K038958/1] Funding Source: UKRI
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.
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