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

Title
Environment-dependent nanomorphology of TiN: the influence of surface vacancies
Authors
Taehun LeeBernard DelleyCatherine StampflAloysius 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
http://pubs.kist.re.kr/handle/201004/44109
ISSN
20403364
Appears in Collections:
KIST Publication > Article
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