Environment-dependent nanomorphology of TiN: the influence of surface vacancies.
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.
Department of Materials Science and Engineering, Yonsei University, Seoul 120-749, Korea.
Taehun
T
Lee
Bernard
B
Delley
Catherine
C
Stampfl
Aloysius
A
Soon