title: Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface.
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 SinOmclusters we found that under normal conditions oxidation does not stop at the stoichiometric SiO2composition, 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.
authors: P.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.
authors: Sergey
authors: S
authors: Lepeshkin
authors: P.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.
authors: Vladimir
authors: V
authors: Baturin
authors: Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia and Physics Department, Moscow State University, Leninskie Gory, Moscow 119991, Russia.
authors: Evgeny
authors: E
authors: Tikhonov
authors: P.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.
authors: Nikita
authors: N
authors: Matsko
authors: P.N. Lebedev Physical Institute, Russian Academy of Sciences, 119991 Leninskii prosp. 53, Moscow, Russia. lepeshkin@lpi.ru.
authors: Yurii
authors: Y
authors: Uspenskii
authors: Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia and Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow 143026, Russia.
authors: Anastasia
authors: A
authors: Naumova
authors: Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia.
authors: Oleg
authors: O
authors: Feya
authors: Brookhaven National Laboratory, Upton, NY 11793-5000, USA.
authors: Martin A
authors: MA
authors: Schoonen
authors: Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia and Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow 143026, Russia and Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, NY 11794, USA and Northwestern Polytechnical University, Xi'an, Shaanxi 720072, PR China.
authors: Artem R
authors: AR
authors: Oganov