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Issue 44, 2016
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Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface

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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.

Graphical abstract: Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface

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Publication details

The article was received on 22 Sep 2016, accepted on 13 Oct 2016 and first published on 14 Oct 2016


Article type: Communication
DOI: 10.1039/C6NR07504E
Citation: Nanoscale, 2016,8, 18616-18620
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    Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface

    S. Lepeshkin, V. Baturin, E. Tikhonov, N. Matsko, Y. Uspenskii, A. Naumova, O. Feya, M. A. Schoonen and A. R. Oganov, Nanoscale, 2016, 8, 18616
    DOI: 10.1039/C6NR07504E

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