期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 82, 期 -, 页码 131-133出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.09.041
关键词
Nanoparticles; Metals and alloys; Oxidation; Simulation and modeling
We have used density functional theory calculations to investigate the interaction of titanium (Ti) nanoparticles with oxygen. We found the energy-favorable site for oxygen atoms on a Ti-13 cluster surface and investigated the atomic structure of the oxidized cluster. Our results showed that during oxidation, the oxygen atoms advantageously occupied positions on the titanium clusters that are similar to bulk interstitial sites. (C) 2013 Elsevier B.V. All rights reserved.
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