Environment-dependent nanomorphology of TiN: the influence of surface vacancies
- Environment-dependent nanomorphology of TiN: the influence of surface vacancies
- Taehun Lee; Bernard Delley; Catherine Stampfl; Aloysius Soon
- Issue Date
- VOL 4, NO 16, 5183-5188
- 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.
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