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Issue 16, 2012
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Environment-dependent nanomorphology of TiN: the influence of surface vacancies

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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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Publication details

The article was received on 23 May 2012, accepted on 20 Jun 2012 and first published on 25 Jun 2012


Article type: Paper
DOI: 10.1039/C2NR31266B
Nanoscale, 2012,4, 5183-5188

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

    T. Lee, B. Delley, C. Stampfl and A. Soon, Nanoscale, 2012, 4, 5183
    DOI: 10.1039/C2NR31266B

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