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Published on: November 9, 2015
Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface
Sergey Lepeshkin1, Vladimir Baturin1, Evgeny Tikhonov2
1P.N. Lebedev Physical Institute, Russian Academy of Sciences, 119991 Leninskii prosp. 53, Moscow, Russia. lepeshkin@lpi.ru and Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia.
Abstract:
Oxidation of silicon nanoclusters depending on the temperature and oxygen pressure is explored from first principles using the evolutionary algorithm, and structural and thermodynamic analysis. From our calculations of 90 SinOm clusters we found that under normal conditions oxidation does not stop at the stoichiometric SiO2 composition, as it does in bulk silicon, but goes further placing extra oxygen atoms on the cluster surface. These extra atoms are responsible for light emission, relevant to reactive oxygen species and many of them are magnetic. We argue that the super-oxidation effect is size-independent and discuss its relevance to nanotechnology and miscellaneous applications, including biomedical ones.
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