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Environment-dependent nanomorphology of TiN: the influence of surface vacancies
Taehun Lee,Bernard Delley,Catherine Stampfl,Aloysius Soon
Nanoscale Pub Date : 06/25/2012 00:00:00 , DOI:10.1039/C2NR31266B
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.

Graphical abstract: Environment-dependent nanomorphology of TiN: the influence of surface vacancies
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