Oxygen adsorption on small Ti clusters: A first-principles study

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.