Environment-dependent nanomorphology of TiN: the influence of surface vacancies
- Title
- Environment-dependent nanomorphology of TiN: the influence of surface vacancies
- Authors
- Taehun Lee; Bernard Delley; Catherine Stampfl; Aloysius Soon
- Issue Date
- 2012-08
- Publisher
- Nanoscale
- Citation
- VOL 4, NO 16, 5183-5188
- Abstract
- In this work, we present density-functional theory calculations to investigate the surface properties of
TiN as a function of surface orientation and termination, as well as the influence of surface defects for
various surface defect concentrations. We calculate both the surface energies (including vacancy
formation) as a function of the nitrogen chemical potential, and plot the first-principles derived
equilibrium crystal shape (ECS) under different growth conditions. We find that surface defects can
considerably change the derived ECS of TiN (especially under nitrogen-lean conditions), highlighting
the importance of surface defect consideration in modeling nanoparticle morphology.
- URI
- https://pubs.kist.re.kr/handle/201004/44109
- ISSN
- 20403364
- Appears in Collections:
- KIST Publication > Article
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