Title of article
Oxygen adsorption on small Ti clusters: A first-principles study
Author/Authors
Chibisov، نويسنده , , A.N.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
3
From page
131
To page
133
Abstract
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 Ti13 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.
Keywords
Metals and alloys , Nanoparticles , Simulation and modeling , Oxidation
Journal title
Computational Materials Science
Serial Year
2014
Journal title
Computational Materials Science
Record number
1691921
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