Issue 16, 2012
From the journal:

Nanoscale

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

Taehun Lee,a   Bernard Delley,b   Catherine Stampflc  and  Aloysius Soon*a  

* Corresponding authors

a Department of Materials Science and Engineering, Yonsei University, Seoul 120-749, Korea
E-mail: aloysius.soon@yonsei.ac.kr

b Paul-Scherrer-Institut, CH-5232 Villigen PSI, Switzerland

c School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia

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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Article information

DOI
https://doi.org/10.1039/C2NR31266B
Article type
Paper
Submitted
23 May 2012
Accepted
20 Jun 2012
First published
25 Jun 2012

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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